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

C21H26O5 — CID 67743507

IUPAC[(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1cc2c(c(O)c1O)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1[C@H](C)C2
InChIInChI=1S/C21H26O5/c1-10-8-12-9-15(26-11(2)22)19(24)20(25)18(12)13-6-7-21(3)14(17(10)13)4-5-16(21)23/h9-10,13-14,17,24-25H,4-8H2,1-3H3/t10-,13+,14+,17-,21+/m1/s1
InChIKeyAUPNNCZYJSGUQU-PFQYVLEFSA-N
MW358.43 g/mol
LogP3.69
Rot. Bonds1

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

[(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 67743507) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID67743507
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name[(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1cc2c(c(O)c1O)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1[C@H](C)C2
InChIInChI=1S/C21H26O5/c1-10-8-12-9-15(26-11(2)22)19(24)20(25)18(12)13-6-7-21(3)14(17(10)13)4-5-16(21)23/h9-10,13-14,17,24-25H,4-8H2,1-3H3/t10-,13+,14+,17-,21+/m1/s1
InChIKeyAUPNNCZYJSGUQU-PFQYVLEFSA-N
XLogP3.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(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
[(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 6954976
(7S,13S)-3,7-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59103731
(7R,13S)-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70793162
3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 21492238
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
(7R,9S,13S,14S)-3,3-dimethoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154825461
[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70628871
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 624475
[(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67171818

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (CID 67743507) is [(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)Oc1cc2c(c(O)c1O)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1[C@H](C)C2.
What is the InChIKey of [(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is AUPNNCZYJSGUQU-PFQYVLEFSA-N. The full InChI is InChI=1S/C21H26O5/c1-10-8-12-9-15(26-11(2)22)19(24)20(25)18(12)13-6-7-21(3)14(17(10)13)4-5-16(21)23/h9-10,13-14,17,24-25H,4-8H2,1-3H3/t10-,13+,14+,17-,21+/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
[(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 358.43 g/mol, XLogP of 3.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S)-1,2-dihydroxy-7,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 67743507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).