(3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one

C23H34O4 — CID 67987309

IUPAC(3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESC=C(C)O[C@H]1CC[C@@]2(C)C(=CC(O)C3C2C(=O)C[C@@]2(C)C3CC[C@]2(C)O)C1
InChIInChI=1S/C23H34O4/c1-13(2)27-15-6-8-21(3)14(10-15)11-17(24)19-16-7-9-23(5,26)22(16,4)12-18(25)20(19)21/h11,15-17,19-20,24,26H,1,6-10,12H2,2-5H3/t15-,16?,17?,19?,20?,21-,22-,23-/m0/s1
InChIKeyHIDRYPAQXVNVQA-WISPXVGCSA-N
MW374.52 g/mol
LogP3.77
Rot. Bonds2

About (3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one

(3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 67987309) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one
PubChem CID67987309
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESC=C(C)O[C@H]1CC[C@@]2(C)C(=CC(O)C3C2C(=O)C[C@@]2(C)C3CC[C@]2(C)O)C1
InChIInChI=1S/C23H34O4/c1-13(2)27-15-6-8-21(3)14(10-15)11-17(24)19-16-7-9-23(5,26)22(16,4)12-18(25)20(19)21/h11,15-17,19-20,24,26H,1,6-10,12H2,2-5H3/t15-,16?,17?,19?,20?,21-,22-,23-/m0/s1
InChIKeyHIDRYPAQXVNVQA-WISPXVGCSA-N
XLogP3.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

[(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
[(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 161483360
[(3S,7S,8R,9S,10R,13S,14S,16R)-16-acetyloxy-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 45092585
(10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-ol
CID 59475285
(3S,7R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-ol
CID 10872159
(3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one
CID 91432081
[(3S,8R,9R,10R,13R,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915026
[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanoate
CID 10270782
(18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate
CID 13075953
(3R,8S,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one
CID 99572516
[(2S,3R,7R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-2,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 87752409

Frequently Asked Questions

What is the IUPAC name of (3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one (CID 67987309) is (3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one is C=C(C)O[C@H]1CC[C@@]2(C)C(=CC(O)C3C2C(=O)C[C@@]2(C)C3CC[C@]2(C)O)C1.
What is the InChIKey of (3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one?
The InChIKey is HIDRYPAQXVNVQA-WISPXVGCSA-N. The full InChI is InChI=1S/C23H34O4/c1-13(2)27-15-6-8-21(3)14(10-15)11-17(24)19-16-7-9-23(5,26)22(16,4)12-18(25)20(19)21/h11,15-17,19-20,24,26H,1,6-10,12H2,2-5H3/t15-,16?,17?,19?,20?,21-,22-,23-/m0/s1.
What are the key properties of (3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one?
(3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 374.52 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,10R,13S,17S)-7,17-dihydroxy-10,13,17-trimethyl-3-prop-1-en-2-yloxy-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 67987309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).