[(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate

C23H30O3 — CID 71619118

IUPAC[(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCOc1ccc2c(c1)C(C)(C)CC1=C3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C23H30O3/c1-14(24)26-21-9-8-19-18-13-22(2,3)20-12-15(25-5)6-7-17(20)16(18)10-11-23(19,21)4/h6-7,12,16,21H,8-11,13H2,1-5H3/t16-,21+,23+/m1/s1
InChIKeyFJRSUFCAFVXQLQ-HNKPZJSLSA-N
MW354.49 g/mol
LogP5.28
Rot. Bonds2

About [(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate

[(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 71619118) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID71619118
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name[(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCOc1ccc2c(c1)C(C)(C)CC1=C3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C23H30O3/c1-14(24)26-21-9-8-19-18-13-22(2,3)20-12-15(25-5)6-7-17(20)16(18)10-11-23(19,21)4/h6-7,12,16,21H,8-11,13H2,1-5H3/t16-,21+,23+/m1/s1
InChIKeyFJRSUFCAFVXQLQ-HNKPZJSLSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 7366945
[(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 1258673
(3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 2983398
[(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
CID 1380998
[(8R,9S,13R,14S,17S)-13-(1-chloroethenyl)-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88817676
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CID 102001644
[(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 93339054
(7-methoxy-4,11a-dimethyl-2,4,10,11-tetrahydro-1H-indeno[4,5-c]chromen-1-yl) acetate
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(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
1-(6-methoxy-2,3,4,4a,9,10-hexahydrophenanthren-1-yl)ethanone
CID 142233424
(8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate
CID 5255817

Frequently Asked Questions

What is the IUPAC name of [(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate (CID 71619118) is [(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate is COc1ccc2c(c1)C(C)(C)CC1=C3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is FJRSUFCAFVXQLQ-HNKPZJSLSA-N. The full InChI is InChI=1S/C23H30O3/c1-14(24)26-21-9-8-19-18-13-22(2,3)20-12-15(25-5)6-7-17(20)16(18)10-11-23(19,21)4/h6-7,12,16,21H,8-11,13H2,1-5H3/t16-,21+,23+/m1/s1.
What are the key properties of [(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate?
[(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 354.49 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 71619118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).