[(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate

C23H26O5 — CID 11326531

IUPAC[(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOc1cc2c(cc1OC(C)=O)CC[C@H]1C3=CC=C(OC(C)=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C23H26O5/c1-13(24)27-21-11-15-5-6-17-16(18(15)12-20(21)26-4)9-10-23(3)19(17)7-8-22(23)28-14(2)25/h7-8,11-12,16-17H,5-6,9-10H2,1-4H3/t16-,17+,23-/m0/s1
InChIKeyMGMKYUHKKNFTAB-MFEFFIJZSA-N
MW382.46 g/mol
LogP4.45
Rot. Bonds3

About [(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 11326531) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID11326531
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name[(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOc1cc2c(cc1OC(C)=O)CC[C@H]1C3=CC=C(OC(C)=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C23H26O5/c1-13(24)27-21-11-15-5-6-17-16(18(15)12-20(21)26-4)9-10-23(3)19(17)7-8-22(23)28-14(2)25/h7-8,11-12,16-17H,5-6,9-10H2,1-4H3/t16-,17+,23-/m0/s1
InChIKeyMGMKYUHKKNFTAB-MFEFFIJZSA-N
XLogP4.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 22296491
[(8R,9S,13S,14S)-2-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87849864
methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate
CID 101447051
[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate;[(13S,17E)-17-acetyloxyimino-2-methoxy-13-methyl-6-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate;(13S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one;(13S,17E)-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 172984659
(8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10869758
[(8S,9R,13S,14S,17R)-2-acetyl-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124843773
(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
CID 91747922
6-methoxy-7-phosphanyloxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-one
CID 59125897
(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
[(8R,9R,13S,14S,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773034
[(8R,9R,13S,14R,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773035
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70654736

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 11326531) is [(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate is COc1cc2c(cc1OC(C)=O)CC[C@H]1C3=CC=C(OC(C)=O)[C@@]3(C)CC[C@H]21.
What is the InChIKey of [(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is MGMKYUHKKNFTAB-MFEFFIJZSA-N. The full InChI is InChI=1S/C23H26O5/c1-13(24)27-21-11-15-5-6-17-16(18(15)12-20(21)26-4)9-10-23(3)19(17)7-8-22(23)28-14(2)25/h7-8,11-12,16-17H,5-6,9-10H2,1-4H3/t16-,17+,23-/m0/s1.
What are the key properties of [(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 382.46 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 11326531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).