3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one

C30H46O8 — CID 121432013

IUPAC3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one
SMILESCC(CCO)OC1OC2C[C@@H]3CC[C@H]4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2OC1(C)O
InChIInChI=1S/C30H46O8/c1-17(9-12-31)36-26-29(4,33)38-24-15-27(2)19(14-23(24)37-26)5-6-22-21(27)7-10-28(3)20(8-11-30(22,28)34)18-13-25(32)35-16-18/h13,17,19-24,26,31,33-34H,5-12,14-16H2,1-4H3/t17?,19-,20?,21?,22-,23?,24?,26?,27?,28?,29?,30?/m0/s1
InChIKeyUTMBJAWLFASVMP-LMKNFGLESA-N
MW534.69 g/mol
LogP3.46
Rot. Bonds5

About 3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one

3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one (PubChem CID 121432013) has the molecular formula C30H46O8 and a molecular weight of 534.69 g/mol. Its IUPAC name is 3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one
PubChem CID121432013
Molecular FormulaC30H46O8
Molecular Weight534.69 g/mol
Exact Mass534.32
IUPAC Name3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one
SMILESCC(CCO)OC1OC2C[C@@H]3CC[C@H]4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2OC1(C)O
InChIInChI=1S/C30H46O8/c1-17(9-12-31)36-26-29(4,33)38-24-15-27(2)19(14-23(24)37-26)5-6-22-21(27)7-10-28(3)20(8-11-30(22,28)34)18-13-25(32)35-16-18/h13,17,19-24,26,31,33-34H,5-12,14-16H2,1-4H3/t17?,19-,20?,21?,22-,23?,24?,26?,27?,28?,29?,30?/m0/s1
InChIKeyUTMBJAWLFASVMP-LMKNFGLESA-N
XLogP3.46
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one with MolForge

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Related Compounds

3-[(3S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 5315154
[(3S,5S,8R,9S,10S,13R,14R,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 129448527
[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 129448526
3-[(5S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70996221
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3-aminopyrrolidin-1-yl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 118872511
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 118872480
[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 40571880
[(3S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 27490741
1-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(2-hydroxyethyl)urea
CID 90010205
3-(8,10,22-trihydroxy-7,14,18-trimethylspiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-19-yl)-2H-furan-5-one
CID 78169140
1-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(2-hydroxyethyl)-1-methylurea
CID 90009742
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3-aminopropoxy)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70092552

Frequently Asked Questions

What is the IUPAC name of 3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one?
The IUPAC name of 3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one (CID 121432013) is 3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one is CC(CCO)OC1OC2C[C@@H]3CC[C@H]4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2OC1(C)O.
What is the InChIKey of 3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one?
The InChIKey is UTMBJAWLFASVMP-LMKNFGLESA-N. The full InChI is InChI=1S/C30H46O8/c1-17(9-12-31)36-26-29(4,33)38-24-15-27(2)19(14-23(24)37-26)5-6-22-21(27)7-10-28(3)20(8-11-30(22,28)34)18-13-25(32)35-16-18/h13,17,19-24,26,31,33-34H,5-12,14-16H2,1-4H3/t17?,19-,20?,21?,22-,23?,24?,26?,27?,28?,29?,30?/m0/s1.
What are the key properties of 3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one?
3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one has a molecular weight of 534.69 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10S,13S)-9,18-dihydroxy-17-(4-hydroxybutan-2-yloxy)-1,5,18-trimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]-2H-furan-5-one is sourced from PubChem (CID 121432013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).