(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

C165H233N11O43 — CID 158648817

IUPAC(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESCCOC1O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](C)OC(O)[C@@H]2O1.CCOC1O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](C)OC(O[C@@H]3C=C4CCC5C(CC[C@]6(C)[C@@H](c7ccc(=O)oc7)CC[C@]56O)[C@@]4(C)CC3)[C@@H]2O1.CCOC1O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](C)OC(O[C@@H]3C=C4CCC5C(CC[C@]6(C)[C@@H](c7ccc(=O)oc7)CC[C@]56O)[C@@]4(C)CC3)[C@@H]2O1.C[C@@H]1OC(O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1N.C[C@@H]1OC(O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1N.C[C@@H]1O[C@@H](O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/2C33H45N3O8.2C30H43NO7.C30H42O8.C9H15N3O5/c2*1-5-39-30-43-27-26(35-36-34)18(2)41-29(28(27)44-30)42-21-10-13-31(3)20(16-21)7-8-24-23(31)11-14-32(4)22(12-15-33(24,32)38)19-6-9-25(37)40-17-19;2*1-16-24(31)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(32)36-15-17;1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17;1-3-14-9-16-6-5(11-12-10)4(2)15-8(13)7(6)17-9/h2*6,9,16-18,21-24,26-30,38H,5,7-8,10-15H2,1-4H3;2*4,7,14-16,19-22,24-27,33-35H,5-6,8-13,31H2,1-3H3;4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3;4-9,13H,3H2,1-2H3/t2*18-,21-,22+,23?,24?,26-,27+,28+,29?,30?,31-,32+,33-;2*16-,19-,20+,21?,22?,24-,25+,26+,27?,28-,29+,30-;16-,19-,20+,21?,22?,24-,25+,26+,27-,28-,29+,30-;4-,5-,6+,7+,8?,9?/m000000/s1
InChIKeyIBHJKOOTSLTKRA-OGEXMTOTSA-N
MW3058.71 g/mol
LogP20.91
Rot. Bonds24

About (3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 158648817) has the molecular formula C165H233N11O43 and a molecular weight of 3058.71 g/mol. Its IUPAC name is (3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

Compound Name(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID158648817
Molecular FormulaC165H233N11O43
Molecular Weight3058.71 g/mol
Exact Mass3056.64
IUPAC Name(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESCCOC1O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](C)OC(O)[C@@H]2O1.CCOC1O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](C)OC(O[C@@H]3C=C4CCC5C(CC[C@]6(C)[C@@H](c7ccc(=O)oc7)CC[C@]56O)[C@@]4(C)CC3)[C@@H]2O1.CCOC1O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](C)OC(O[C@@H]3C=C4CCC5C(CC[C@]6(C)[C@@H](c7ccc(=O)oc7)CC[C@]56O)[C@@]4(C)CC3)[C@@H]2O1.C[C@@H]1OC(O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1N.C[C@@H]1OC(O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1N.C[C@@H]1O[C@@H](O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/2C33H45N3O8.2C30H43NO7.C30H42O8.C9H15N3O5/c2*1-5-39-30-43-27-26(35-36-34)18(2)41-29(28(27)44-30)42-21-10-13-31(3)20(16-21)7-8-24-23(31)11-14-32(4)22(12-15-33(24,32)38)19-6-9-25(37)40-17-19;2*1-16-24(31)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(32)36-15-17;1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17;1-3-14-9-16-6-5(11-12-10)4(2)15-8(13)7(6)17-9/h2*6,9,16-18,21-24,26-30,38H,5,7-8,10-15H2,1-4H3;2*4,7,14-16,19-22,24-27,33-35H,5-6,8-13,31H2,1-3H3;4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3;4-9,13H,3H2,1-2H3/t2*18-,21-,22+,23?,24?,26-,27+,28+,29?,30?,31-,32+,33-;2*16-,19-,20+,21?,22?,24-,25+,26+,27?,28-,29+,30-;16-,19-,20+,21?,22?,24-,25+,26+,27-,28-,29+,30-;4-,5-,6+,7+,8?,9?/m000000/s1
InChIKeyIBHJKOOTSLTKRA-OGEXMTOTSA-N
XLogP20.91
TPSA796.96 Ų
H-Bond Donors15
H-Bond Acceptors48
Rotatable Bonds24
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003058.71
LogP ≤ 520.91
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1048

Analyze (3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 87370308
5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143939780
5-[(13R)-3-[(6R)-3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 58627302
5-[(3S,8S,9R,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 125113096
5-[(13R,14S)-3-[(6R)-3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 91372620
5-[(3S,8R,9S,10R,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 14017536
5-[(3S,8R,9S,10R,12R,13S,14S,17S)-12,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 163067996
5-[8,14-dihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 163046007
(2R,3R,4R,5R,6S)-2-[[(3S,8R,9S,10R,13R,14S,17R)-17-[3,4-bis(hydroxymethyl)phenyl]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 14017511
5-[3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 131752103
11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 162900640
5-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 23616865

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?
The IUPAC name of (3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 158648817) is (3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.
What is the SMILES notation for (3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?
The canonical SMILES for (3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is CCOC1O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](C)OC(O)[C@@H]2O1.CCOC1O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](C)OC(O[C@@H]3C=C4CCC5C(CC[C@]6(C)[C@@H](c7ccc(=O)oc7)CC[C@]56O)[C@@]4(C)CC3)[C@@H]2O1.CCOC1O[C@@H]2[C@@H](N=[N+]=[N-])[C@H](C)OC(O[C@@H]3C=C4CCC5C(CC[C@]6(C)[C@@H](c7ccc(=O)oc7)CC[C@]56O)[C@@]4(C)CC3)[C@@H]2O1.C[C@@H]1OC(O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1N.C[C@@H]1OC(O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1N.C[C@@H]1O[C@@H](O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?
The InChIKey is IBHJKOOTSLTKRA-OGEXMTOTSA-N. The full InChI is InChI=1S/2C33H45N3O8.2C30H43NO7.C30H42O8.C9H15N3O5/c2*1-5-39-30-43-27-26(35-36-34)18(2)41-29(28(27)44-30)42-21-10-13-31(3)20(16-21)7-8-24-23(31)11-14-32(4)22(12-15-33(24,32)38)19-6-9-25(37)40-17-19;2*1-16-24(31)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(32)36-15-17;1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17;1-3-14-9-16-6-5(11-12-10)4(2)15-8(13)7(6)17-9/h2*6,9,16-18,21-24,26-30,38H,5,7-8,10-15H2,1-4H3;2*4,7,14-16,19-22,24-27,33-35H,5-6,8-13,31H2,1-3H3;4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3;4-9,13H,3H2,1-2H3/t2*18-,21-,22+,23?,24?,26-,27+,28+,29?,30?,31-,32+,33-;2*16-,19-,20+,21?,22?,24-,25+,26+,27?,28-,29+,30-;16-,19-,20+,21?,22?,24-,25+,26+,27-,28-,29+,30-;4-,5-,6+,7+,8?,9?/m000000/s1.
What are the key properties of (3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?
(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 3058.71 g/mol, XLogP of 20.91, 24 rotatable bonds, 15 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol;bis(5-[(3S,10R,13R,14S,17R)-3-[[(3aR,6S,7S,7aR)-7-azido-2-ethoxy-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);bis(5-[(3S,10R,13R,14S,17R)-3-[(3R,4R,5R,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one);5-[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 158648817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).