(17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate

C25H26O3 — CID 78091745

IUPAC(17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate
SMILESCC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1C=CC2O
InChIInChI=1S/C25H26O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10-12,15,20-23,26H,7,9,13-14H2,1H3
InChIKeyXCONWKXNFMCMFW-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.90
Rot. Bonds2

About (17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate

(17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate (PubChem CID 78091745) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is (17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate.

Molecular Properties

Compound Name(17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate
PubChem CID78091745
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name(17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate
SMILESCC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1C=CC2O
InChIInChI=1S/C25H26O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10-12,15,20-23,26H,7,9,13-14H2,1H3
InChIKeyXCONWKXNFMCMFW-UHFFFAOYSA-N
XLogP4.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22796837
[(8R,9S,13S,14S,17S)-16,16,17-trideuterio-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 131868709
[(8S,9S,13S,14S,17R)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 124919098
[(13S,17R)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 46195611
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 6710682
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 101456305
(13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate
CID 160596079
ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 166485088
[(8S,9R,13S,14S,16S,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 163043177
[(8R,9S,13S,14S,16R,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 656637
[(13S,17S)-17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 89047880
(16'-bromo-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl) benzoate
CID 126547585

Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate?
The IUPAC name of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate (CID 78091745) is (17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate.
What is the SMILES notation for (17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate?
The canonical SMILES for (17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate is CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1C=CC2O.
What is the InChIKey of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate?
The InChIKey is XCONWKXNFMCMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10-12,15,20-23,26H,7,9,13-14H2,1H3.
What are the key properties of (17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate?
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate has a molecular weight of 374.48 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate is sourced from PubChem (CID 78091745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).