3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol

C128H220N2O18S — CID 157373054

IUPAC3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol
SMILESCC(C)=CCCC(C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CCC(NS(N)(=O)=O)C(C)(C)C3CC[C@]12C.CC1(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@@H](O)C(C)(C)C4CC[C@]23C)CC[C@@H](C(C)(C)O)O1.COC(=O)CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C[C@@H](OC(C)=O)C2C(C(C)(O)C/C=C/C(C)(C)O)CC[C@]23C)C1(C)C.CO[C@@H]1CC2[C@@]3(C)CC[C@H](C)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CCC(C(C)(O)CCC=C(C)C)C12
InChIInChI=1S/C36H58O8.C32H56O2.C30H54N2O4S.C30H52O4/c1-22(37)43-24-20-26-33(6)17-14-27(44-29(39)21-28(38)42-10)32(4,5)25(33)13-19-34(26,7)35(8)18-12-23(30(24)35)36(9,41)16-11-15-31(2,3)40;1-21(2)12-11-16-32(9,33)23-14-18-31(8)27(23)24(34-10)20-26-29(6)17-13-22(3)28(4,5)25(29)15-19-30(26,31)7;1-19(2)10-9-14-30(8,34)20-11-16-29(7)25(20)21(33)18-23-27(5)15-13-24(32-37(31,35)36)26(3,4)22(27)12-17-28(23,29)6;1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h11,15,23-27,30,40-41H,12-14,16-21H2,1-10H3;12,22-27,33H,11,13-20H2,1-10H3;10,20-25,32-34H,9,11-18H2,1-8H3,(H2,31,35,36);18-24,31-33H,9-17H2,1-8H3/b15-11+;;;/t23?,24-,25?,26?,27-,30?,33+,34-,35-,36?;22-,23?,24+,25?,26?,27?,29-,30+,31+,32?;20?,21-,22?,23?,24?,25?,27+,28-,29-,30?;18?,19-,20?,21?,22-,23+,24?,27+,28-,29-,30?/m1011/s1
InChIKeyBJZLNHROOMZMEM-JCVFYGQBSA-N
MW2107.23 g/mol
LogP25.60
Rot. Bonds21

About 3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol

3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol (PubChem CID 157373054) has the molecular formula C128H220N2O18S and a molecular weight of 2107.23 g/mol. Its IUPAC name is 3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol.

Molecular Properties

Compound Name3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol
PubChem CID157373054
Molecular FormulaC128H220N2O18S
Molecular Weight2107.23 g/mol
Exact Mass2105.61
IUPAC Name3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol
SMILESCC(C)=CCCC(C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CCC(NS(N)(=O)=O)C(C)(C)C3CC[C@]12C.CC1(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@@H](O)C(C)(C)C4CC[C@]23C)CC[C@@H](C(C)(C)O)O1.COC(=O)CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C[C@@H](OC(C)=O)C2C(C(C)(O)C/C=C/C(C)(C)O)CC[C@]23C)C1(C)C.CO[C@@H]1CC2[C@@]3(C)CC[C@H](C)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CCC(C(C)(O)CCC=C(C)C)C12
InChIInChI=1S/C36H58O8.C32H56O2.C30H54N2O4S.C30H52O4/c1-22(37)43-24-20-26-33(6)17-14-27(44-29(39)21-28(38)42-10)32(4,5)25(33)13-19-34(26,7)35(8)18-12-23(30(24)35)36(9,41)16-11-15-31(2,3)40;1-21(2)12-11-16-32(9,33)23-14-18-31(8)27(23)24(34-10)20-26-29(6)17-13-22(3)28(4,5)25(29)15-19-30(26,31)7;1-19(2)10-9-14-30(8,34)20-11-16-29(7)25(20)21(33)18-23-27(5)15-13-24(32-37(31,35)36)26(3,4)22(27)12-17-28(23,29)6;1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h11,15,23-27,30,40-41H,12-14,16-21H2,1-10H3;12,22-27,33H,11,13-20H2,1-10H3;10,20-25,32-34H,9,11-18H2,1-8H3,(H2,31,35,36);18-24,31-33H,9-17H2,1-8H3/b15-11+;;;/t23?,24-,25?,26?,27-,30?,33+,34-,35-,36?;22-,23?,24+,25?,26?,27?,29-,30+,31+,32?;20?,21-,22?,23?,24?,25?,27+,28-,29-,30?;18?,19-,20?,21?,22-,23+,24?,27+,28-,29-,30?/m1011/s1
InChIKeyBJZLNHROOMZMEM-JCVFYGQBSA-N
XLogP25.60
TPSA331.39 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002107.23
LogP ≤ 525.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol 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

[3-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 14448051
sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate
CID 159730054
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14081289
[(3R,8R,10R,12R,14R)-12-acetyloxy-17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91270349
3-[[(3R,5S,8R,9R,10R,12R,13R,14R)-12-acetyloxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
CID 50986311
3-O-[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-butyl propanedioate
CID 46886072
[(3R)-12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-formyloxyacetate
CID 58590924
17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol
CID 20739500
(3R,5S,8S,9S,10R,12S,14R,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 171363553
(14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;(14R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 158584672
(3S,5R,8R,9R,10S,12R,13R,14R,17R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 124909915
(8R,10R,12R,14R)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 58590892

Frequently Asked Questions

What is the IUPAC name of 3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol?
The IUPAC name of 3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol (CID 157373054) is 3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol.
What is the SMILES notation for 3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol?
The canonical SMILES for 3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol is CC(C)=CCCC(C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CCC(NS(N)(=O)=O)C(C)(C)C3CC[C@]12C.CC1(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@@H](O)C(C)(C)C4CC[C@]23C)CC[C@@H](C(C)(C)O)O1.COC(=O)CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C[C@@H](OC(C)=O)C2C(C(C)(O)C/C=C/C(C)(C)O)CC[C@]23C)C1(C)C.CO[C@@H]1CC2[C@@]3(C)CC[C@H](C)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CCC(C(C)(O)CCC=C(C)C)C12.
What is the InChIKey of 3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol?
The InChIKey is BJZLNHROOMZMEM-JCVFYGQBSA-N. The full InChI is InChI=1S/C36H58O8.C32H56O2.C30H54N2O4S.C30H52O4/c1-22(37)43-24-20-26-33(6)17-14-27(44-29(39)21-28(38)42-10)32(4,5)25(33)13-19-34(26,7)35(8)18-12-23(30(24)35)36(9,41)16-11-15-31(2,3)40;1-21(2)12-11-16-32(9,33)23-14-18-31(8)27(23)24(34-10)20-26-29(6)17-13-22(3)28(4,5)25(29)15-19-30(26,31)7;1-19(2)10-9-14-30(8,34)20-11-16-29(7)25(20)21(33)18-23-27(5)15-13-24(32-37(31,35)36)26(3,4)22(27)12-17-28(23,29)6;1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h11,15,23-27,30,40-41H,12-14,16-21H2,1-10H3;12,22-27,33H,11,13-20H2,1-10H3;10,20-25,32-34H,9,11-18H2,1-8H3,(H2,31,35,36);18-24,31-33H,9-17H2,1-8H3/b15-11+;;;/t23?,24-,25?,26?,27-,30?,33+,34-,35-,36?;22-,23?,24+,25?,26?,27?,29-,30+,31+,32?;20?,21-,22?,23?,24?,25?,27+,28-,29-,30?;18?,19-,20?,21?,22-,23+,24?,27+,28-,29-,30?/m1011/s1.
What are the key properties of 3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol?
3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol has a molecular weight of 2107.23 g/mol, XLogP of 25.60, 21 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(3R,8R,10R,12R,14R)-12-acetyloxy-17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate;(8R,10R,12R,14R)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-(sulfamoylamino)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;(3R,8R,10R,12R,14R,17S)-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;2-[(3S,8R,10S,12R,14R,17S)-12-methoxy-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-ol is sourced from PubChem (CID 157373054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).