[(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

C79H111NO26 — CID 159185356

IUPAC[(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
SMILESC=CCCCCOC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C(OC(=O)CC(O)(C(C)C)C(C)C)C4C(C)[C@@H](O)[C@]5(O)OC[C@@]43C5C12C.C=CCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.CC1=CC(=O)[C@@H](O)C2(C)C3[C@]45CO[C@]3(O)[C@H](O)C(C)C4C(CC(=O)CC(O)(C(C)C)C(C)C)C(=O)O[C@@H]5C[C@@H]12
InChIInChI=1S/C36H52O12.C30H44O9.C13H15NO5/c1-9-10-11-12-13-44-32(41)48-29-23(37)14-20(6)22-15-24-34-17-45-36(43,31(34)33(22,29)8)28(39)21(7)26(34)27(30(40)46-24)47-25(38)16-35(42,18(2)3)19(4)5;1-13(2)29(36,14(3)4)11-17(31)9-18-22-16(6)23(33)30(37)26-27(7)19(15(5)8-20(32)24(27)34)10-21(39-25(18)35)28(22,26)12-38-30;1-2-3-4-5-10-18-13(15)19-12-8-6-11(7-9-12)14(16)17/h9,14,18-19,21-22,24,26-29,31,39,42-43H,1,10-13,15-17H2,2-8H3;8,13-14,16,18-19,21-24,26,33-34,36-37H,9-12H2,1-7H3;2,6-9H,1,3-5,10H2/t21?,22-,24+,26?,27?,28+,29+,31?,33?,34-,36-;16?,18?,19-,21+,22?,23+,24+,26?,27?,28-,30+;/m00./s1
InChIKeyKNKOBWGQPCTUGG-JVMQEEPXSA-N
MW1490.74 g/mol
LogP8.89
Rot. Bonds24

About [(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

[(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione (PubChem CID 159185356) has the molecular formula C79H111NO26 and a molecular weight of 1490.74 g/mol. Its IUPAC name is [(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione.

Molecular Properties

Compound Name[(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
PubChem CID159185356
Molecular FormulaC79H111NO26
Molecular Weight1490.74 g/mol
Exact Mass1489.74
IUPAC Name[(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
SMILESC=CCCCCOC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C(OC(=O)CC(O)(C(C)C)C(C)C)C4C(C)[C@@H](O)[C@]5(O)OC[C@@]43C5C12C.C=CCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.CC1=CC(=O)[C@@H](O)C2(C)C3[C@]45CO[C@]3(O)[C@H](O)C(C)C4C(CC(=O)CC(O)(C(C)C)C(C)C)C(=O)O[C@@H]5C[C@@H]12
InChIInChI=1S/C36H52O12.C30H44O9.C13H15NO5/c1-9-10-11-12-13-44-32(41)48-29-23(37)14-20(6)22-15-24-34-17-45-36(43,31(34)33(22,29)8)28(39)21(7)26(34)27(30(40)46-24)47-25(38)16-35(42,18(2)3)19(4)5;1-13(2)29(36,14(3)4)11-17(31)9-18-22-16(6)23(33)30(37)26-27(7)19(15(5)8-20(32)24(27)34)10-21(39-25(18)35)28(22,26)12-38-30;1-2-3-4-5-10-18-13(15)19-12-8-6-11(7-9-12)14(16)17/h9,14,18-19,21-22,24,26-29,31,39,42-43H,1,10-13,15-17H2,2-8H3;8,13-14,16,18-19,21-24,26,33-34,36-37H,9-12H2,1-7H3;2,6-9H,1,3-5,10H2/t21?,22-,24+,26?,27?,28+,29+,31?,33?,34-,36-;16?,18?,19-,21+,22?,23+,24+,26?,27?,28-,30+;/m00./s1
InChIKeyKNKOBWGQPCTUGG-JVMQEEPXSA-N
XLogP8.89
TPSA404.38 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001490.74
LogP ≤ 58.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione with MolForge

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Related Compounds

[(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate
CID 140669394
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-(dimethylamino)acetate
CID 10412835
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate
CID 162974966
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate
CID 10699730
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate
CID 101152210
(4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate
CID 5477924
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
(4,5,8,17-tetrahydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) (E)-2-methylbut-2-enoate
CID 5477912
(5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate
CID 162859131
(1S,4R,5R,6S,7S,8S,11S,13S,16S,17R,18S,19R)-4,5,8,16,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
CID 94843974
decyl (4-nitrophenyl) carbonate
CID 139808256
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione?
The IUPAC name of [(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione (CID 159185356) is [(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione.
What is the SMILES notation for [(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione?
The canonical SMILES for [(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione is C=CCCCCOC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C(OC(=O)CC(O)(C(C)C)C(C)C)C4C(C)[C@@H](O)[C@]5(O)OC[C@@]43C5C12C.C=CCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.CC1=CC(=O)[C@@H](O)C2(C)C3[C@]45CO[C@]3(O)[C@H](O)C(C)C4C(CC(=O)CC(O)(C(C)C)C(C)C)C(=O)O[C@@H]5C[C@@H]12.
What is the InChIKey of [(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione?
The InChIKey is KNKOBWGQPCTUGG-JVMQEEPXSA-N. The full InChI is InChI=1S/C36H52O12.C30H44O9.C13H15NO5/c1-9-10-11-12-13-44-32(41)48-29-23(37)14-20(6)22-15-24-34-17-45-36(43,31(34)33(22,29)8)28(39)21(7)26(34)27(30(40)46-24)47-25(38)16-35(42,18(2)3)19(4)5;1-13(2)29(36,14(3)4)11-17(31)9-18-22-16(6)23(33)30(37)26-27(7)19(15(5)8-20(32)24(27)34)10-21(39-25(18)35)28(22,26)12-38-30;1-2-3-4-5-10-18-13(15)19-12-8-6-11(7-9-12)14(16)17/h9,14,18-19,21-22,24,26-29,31,39,42-43H,1,10-13,15-17H2,2-8H3;8,13-14,16,18-19,21-24,26,33-34,36-37H,9-12H2,1-7H3;2,6-9H,1,3-5,10H2/t21?,22-,24+,26?,27?,28+,29+,31?,33?,34-,36-;16?,18?,19-,21+,22?,23+,24+,26?,27?,28-,30+;/m00./s1.
What are the key properties of [(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione?
[(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione has a molecular weight of 1490.74 g/mol, XLogP of 8.89, 24 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione is sourced from PubChem (CID 159185356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).