(5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

C21H28O3 — CID 67924819

IUPAC(5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC#C[C@]12CCC(=O)C[C@]1(O)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H28O3/c1-3-9-20-11-6-14(22)13-21(20,24)12-7-15-16-4-5-18(23)19(16,2)10-8-17(15)20/h15-17,24H,4-8,10-13H2,1-2H3/t15-,16-,17-,19-,20+,21+/m0/s1
InChIKeyJQYREHACLAZCCI-MVCQNYRTSA-N
MW328.45 g/mol
LogP3.29
Rot. Bonds

About (5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

(5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 67924819) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID67924819
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC#C[C@]12CCC(=O)C[C@]1(O)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H28O3/c1-3-9-20-11-6-14(22)13-21(20,24)12-7-15-16-4-5-18(23)19(16,2)10-8-17(15)20/h15-17,24H,4-8,10-13H2,1-2H3/t15-,16-,17-,19-,20+,21+/m0/s1
InChIKeyJQYREHACLAZCCI-MVCQNYRTSA-N
XLogP3.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101488154
(5R,8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-dioxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
CID 7076295
5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 2748270
(1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione
CID 124904177
(5S,8S,9R,10S,13S,14R)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 124837205
(5S,8S,9S,10R,13R,14R)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11890309
(5S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 99565001
(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane
CID 144728637
(8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 67535468
(1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione
CID 139604398
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 67536381

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (CID 67924819) is (5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is CC#C[C@]12CCC(=O)C[C@]1(O)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is JQYREHACLAZCCI-MVCQNYRTSA-N. The full InChI is InChI=1S/C21H28O3/c1-3-9-20-11-6-14(22)13-21(20,24)12-7-15-16-4-5-18(23)19(16,2)10-8-17(15)20/h15-17,24H,4-8,10-13H2,1-2H3/t15-,16-,17-,19-,20+,21+/m0/s1.
What are the key properties of (5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
(5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 328.45 g/mol, XLogP of 3.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 67924819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).