[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C29H44O5 — CID 162898523

IUPAC[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@](C)(O)CC(=O)CC(C)C)[C@@H]3CC(=O)[C@H]2C1
InChIInChI=1S/C29H44O5/c1-17(2)13-19(31)16-29(6,33)26-8-7-22-21-15-25(32)24-14-20(34-18(3)30)9-11-27(24,4)23(21)10-12-28(22,26)5/h10,17,20-22,24,26,33H,7-9,11-16H2,1-6H3/t20-,21-,22-,24+,26-,27+,28-,29-/m0/s1
InChIKeyHQUDUBIYCWODKK-BSUMJABSSA-N
MW472.67 g/mol
LogP5.43
Rot. Bonds6

About [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 162898523) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID162898523
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@](C)(O)CC(=O)CC(C)C)[C@@H]3CC(=O)[C@H]2C1
InChIInChI=1S/C29H44O5/c1-17(2)13-19(31)16-29(6,33)26-8-7-22-21-15-25(32)24-14-20(34-18(3)30)9-11-27(24,4)23(21)10-12-28(22,26)5/h10,17,20-22,24,26,33H,7-9,11-16H2,1-6H3/t20-,21-,22-,24+,26-,27+,28-,29-/m0/s1
InChIKeyHQUDUBIYCWODKK-BSUMJABSSA-N
XLogP5.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 162898523) is [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@](C)(O)CC(=O)CC(C)C)[C@@H]3CC(=O)[C@H]2C1.
What is the InChIKey of [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is HQUDUBIYCWODKK-BSUMJABSSA-N. The full InChI is InChI=1S/C29H44O5/c1-17(2)13-19(31)16-29(6,33)26-8-7-22-21-15-25(32)24-14-20(34-18(3)30)9-11-27(24,4)23(21)10-12-28(22,26)5/h10,17,20-22,24,26,33H,7-9,11-16H2,1-6H3/t20-,21-,22-,24+,26-,27+,28-,29-/m0/s1.
What are the key properties of [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 472.67 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 162898523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).