[(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate

C24H34O4 — CID 70386157

IUPAC[(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12
InChIInChI=1S/C24H34O4/c1-13-10-17(26)11-16-6-7-18-20(24(13,16)5)8-9-23(4)21(27)12-19(22(18)23)14(2)28-15(3)25/h10-11,14,18-22,27H,6-9,12H2,1-5H3/t14-,18+,19-,20-,21-,22+,23+,24-/m0/s1
InChIKeyRBZWBTQTHLJMPL-SXLNSIGWSA-N
MW386.53 g/mol
LogP4.22
Rot. Bonds2

About [(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate

[(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate (PubChem CID 70386157) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate
PubChem CID70386157
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12
InChIInChI=1S/C24H34O4/c1-13-10-17(26)11-16-6-7-18-20(24(13,16)5)8-9-23(4)21(27)12-19(22(18)23)14(2)28-15(3)25/h10-11,14,18-22,27H,6-9,12H2,1-5H3/t14-,18+,19-,20-,21-,22+,23+,24-/m0/s1
InChIKeyRBZWBTQTHLJMPL-SXLNSIGWSA-N
XLogP4.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate (CID 70386157) is [(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate is CC(=O)O[C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12.
What is the InChIKey of [(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate?
The InChIKey is RBZWBTQTHLJMPL-SXLNSIGWSA-N. The full InChI is InChI=1S/C24H34O4/c1-13-10-17(26)11-16-6-7-18-20(24(13,16)5)8-9-23(4)21(27)12-19(22(18)23)14(2)28-15(3)25/h10-11,14,18-22,27H,6-9,12H2,1-5H3/t14-,18+,19-,20-,21-,22+,23+,24-/m0/s1.
What are the key properties of [(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate?
[(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate has a molecular weight of 386.53 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate is sourced from PubChem (CID 70386157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).