[(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

C21H28O4 — CID 67743523

IUPAC[(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1cc2c(c(O)c1O)[C@H]1CC[C@]3(C)CCC[C@H]3[C@@H]1[C@H](C)C2
InChIInChI=1S/C21H28O4/c1-11-9-13-10-16(25-12(2)22)19(23)20(24)18(13)14-6-8-21(3)7-4-5-15(21)17(11)14/h10-11,14-15,17,23-24H,4-9H2,1-3H3/t11-,14+,15+,17-,21+/m1/s1
InChIKeyPRYYEPCYYLAPTA-DTRDTRJSSA-N
MW344.45 g/mol
LogP4.52
Rot. Bonds1

About [(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

[(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 67743523) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is [(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID67743523
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name[(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1cc2c(c(O)c1O)[C@H]1CC[C@]3(C)CCC[C@H]3[C@@H]1[C@H](C)C2
InChIInChI=1S/C21H28O4/c1-11-9-13-10-16(25-12(2)22)19(23)20(24)18(13)14-6-8-21(3)7-4-5-15(21)17(11)14/h10-11,14-15,17,23-24H,4-9H2,1-3H3/t11-,14+,15+,17-,21+/m1/s1
InChIKeyPRYYEPCYYLAPTA-DTRDTRJSSA-N
XLogP4.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 67743523) is [(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)Oc1cc2c(c(O)c1O)[C@H]1CC[C@]3(C)CCC[C@H]3[C@@H]1[C@H](C)C2.
What is the InChIKey of [(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is PRYYEPCYYLAPTA-DTRDTRJSSA-N. The full InChI is InChI=1S/C21H28O4/c1-11-9-13-10-16(25-12(2)22)19(23)20(24)18(13)14-6-8-21(3)7-4-5-15(21)17(11)14/h10-11,14-15,17,23-24H,4-9H2,1-3H3/t11-,14+,15+,17-,21+/m1/s1.
What are the key properties of [(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 344.45 g/mol, XLogP of 4.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 67743523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).