[(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate

C34H53NO8S — CID 18599972

About [(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate

[(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate (PubChem CID 18599972) has the molecular formula C34H53NO8S and a molecular weight of 635.86 g/mol. Its IUPAC name is [(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate.

Molecular Properties

• Compound Name: [(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate
• PubChem CID: 18599972
• Molecular Formula: C34H53NO8S
• Molecular Weight: 635.86 g/mol
• Exact Mass: 635.35
• IUPAC Name: [(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate
• SMILES: CC(=O)OC1C[C@H]2[C@@H](CCC3CC(OC(=O)NCCCCCCSCCO)CC[C@@]32C)C2(O)CC[C@H](C3=CC(=O)OC3)[C@@]12C
• InChI: InChI=1S/C34H53NO8S/c1-22(37)42-29-20-28-27(34(40)13-11-26(33(29,34)3)23-18-30(38)41-21-23)9-8-24-19-25(10-12-32(24,28)2)43-31(39)35-14-6-4-5-7-16-44-17-15-36/h18,24-29,36,40H,4-17,19-21H2,1-3H3,(H,35,39)/t24?,25?,26-,27-,28+,29?,32+,33+,34?/m1/s1
• InChIKey: UPLJSETUDYYSMH-BWIHJOFQSA-N
• XLogP: 5.17
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.86
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate?

The IUPAC name of [(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate (CID 18599972) is [(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate.

What is the SMILES notation for [(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate?

The canonical SMILES for [(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate is CC(=O)OC1C[C@H]2[C@@H](CCC3CC(OC(=O)NCCCCCCSCCO)CC[C@@]32C)C2(O)CC[C@H](C3=CC(=O)OC3)[C@@]12C.

What is the InChIKey of [(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate?

The InChIKey is UPLJSETUDYYSMH-BWIHJOFQSA-N. The full InChI is InChI=1S/C34H53NO8S/c1-22(37)42-29-20-28-27(34(40)13-11-26(33(29,34)3)23-18-30(38)41-21-23)9-8-24-19-25(10-12-32(24,28)2)43-31(39)35-14-6-4-5-7-16-44-17-15-36/h18,24-29,36,40H,4-17,19-21H2,1-3H3,(H,35,39)/t24?,25?,26-,27-,28+,29?,32+,33+,34?/m1/s1.

What are the key properties of [(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate?

[(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate has a molecular weight of 635.86 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10S,13S,17R)-14-hydroxy-3-[6-(2-hydroxyethylsulfanyl)hexylcarbamoyloxy]-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-12-yl] acetate is sourced from PubChem (CID 18599972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).