[(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate

C28H42O7 — CID 70469126

IUPAC[(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@](COC(C)=O)(OC(C)=O)[C@@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H42O7/c1-7-19-8-9-21-20-12-24(32)23-13-28(35-18(4)31,15-33-16(2)29)25(34-17(3)30)14-27(23,6)22(20)10-11-26(19,21)5/h19-23,25H,7-15H2,1-6H3/t19-,20-,21-,22-,23+,25-,26+,27+,28-/m0/s1
InChIKeyOMOLFPQRDVCXIS-FBWDVYJOSA-N
MW490.64 g/mol
LogP4.64
Rot. Bonds5

About [(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate

[(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate (PubChem CID 70469126) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is [(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate
PubChem CID70469126
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Name[(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@](COC(C)=O)(OC(C)=O)[C@@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H42O7/c1-7-19-8-9-21-20-12-24(32)23-13-28(35-18(4)31,15-33-16(2)29)25(34-17(3)30)14-27(23,6)22(20)10-11-26(19,21)5/h19-23,25H,7-15H2,1-6H3/t19-,20-,21-,22-,23+,25-,26+,27+,28-/m0/s1
InChIKeyOMOLFPQRDVCXIS-FBWDVYJOSA-N
XLogP4.64
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate with MolForge

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Related Compounds

[(5S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125028130
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154186895
[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573683
[(3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-hydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22800266
acetic acid;(3R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 21128473
(17-acetyloxy-4,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
CID 540983
[(2R,3R,4R,5R,8R,9R,10R,13R,14S,17S)-3,4-diacetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 162820329
[(2S,3R,5R,8R,9R,10S,13R,14S,17S)-2-acetyloxy-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162820766
[(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70466264
[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-4,4,13-trimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 22294313
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
[17-(1-acetyloxyethyl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 632181

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate?
The IUPAC name of [(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate (CID 70469126) is [(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate?
The canonical SMILES for [(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate is CC[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@](COC(C)=O)(OC(C)=O)[C@@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate?
The InChIKey is OMOLFPQRDVCXIS-FBWDVYJOSA-N. The full InChI is InChI=1S/C28H42O7/c1-7-19-8-9-21-20-12-24(32)23-13-28(35-18(4)31,15-33-16(2)29)25(34-17(3)30)14-27(23,6)22(20)10-11-26(19,21)5/h19-23,25H,7-15H2,1-6H3/t19-,20-,21-,22-,23+,25-,26+,27+,28-/m0/s1.
What are the key properties of [(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate?
[(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate has a molecular weight of 490.64 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,8S,9S,10R,13R,14S,17S)-2,3-diacetyloxy-17-ethyl-10,13-dimethyl-6-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate is sourced from PubChem (CID 70469126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).