(6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C21H28O4 — CID 11121491

IUPAC(6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(O)[C@H]3CC[C@@]21CC
InChIInChI=1S/C21H28O4/c1-3-19-8-6-16-14(15(19)7-9-20(19,24)4-2)12-18(23)17-11-13(22)5-10-21(16,17)25/h2,11,14-16,18,23-25H,3,5-10,12H2,1H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKeyOGVFNLLFWYKXHA-VWUMJDOOSA-N
MW344.45 g/mol
LogP1.97
Rot. Bonds1

About (6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 11121491) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID11121491
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(O)[C@H]3CC[C@@]21CC
InChIInChI=1S/C21H28O4/c1-3-19-8-6-16-14(15(19)7-9-20(19,24)4-2)12-18(23)17-11-13(22)5-10-21(16,17)25/h2,11,14-16,18,23-25H,3,5-10,12H2,1H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKeyOGVFNLLFWYKXHA-VWUMJDOOSA-N
XLogP1.97
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 169433328
(8R,9S,10R,13R,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6973662
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 12598305
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-6,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11987726
(3S,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11723319
(5S,8R,9S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139025152
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;methane
CID 24821211
(8R,9R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 124638614
(8R,9S,10R,14S,17R)-13-ethyl-17-ethynyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 88844217
(3E,13S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 154731453
(3E,8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 87732189
(6R,10R,13S,17R)-17-ethynyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976849

Frequently Asked Questions

What is the IUPAC name of (6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 11121491) is (6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C#C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(O)[C@H]3CC[C@@]21CC.
What is the InChIKey of (6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is OGVFNLLFWYKXHA-VWUMJDOOSA-N. The full InChI is InChI=1S/C21H28O4/c1-3-19-8-6-16-14(15(19)7-9-20(19,24)4-2)12-18(23)17-11-13(22)5-10-21(16,17)25/h2,11,14-16,18,23-25H,3,5-10,12H2,1H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1.
What are the key properties of (6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 344.45 g/mol, XLogP of 1.97, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S,9S,10S,13S,14S,17R)-13-ethyl-17-ethynyl-6,10,17-trihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 11121491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).