(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

C20H30O3 — CID 99565001

IUPAC(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
SMILESC[C@@]12CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]1(CO)CCC(=O)C2
InChIInChI=1S/C20H30O3/c1-18-8-6-14-15-3-4-17(23)19(15,2)9-7-16(14)20(18,12-21)10-5-13(22)11-18/h14-16,21H,3-12H2,1-2H3/t14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyVTIPICLYPXESHJ-GJCUDGATSA-N
MW318.46 g/mol
LogP3.53
Rot. Bonds1

About (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

(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 (PubChem CID 99565001) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99565001
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(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
SMILESC[C@@]12CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]1(CO)CCC(=O)C2
InChIInChI=1S/C20H30O3/c1-18-8-6-14-15-3-4-17(23)19(15,2)9-7-16(14)20(18,12-21)10-5-13(22)11-18/h14-16,21H,3-12H2,1-2H3/t14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyVTIPICLYPXESHJ-GJCUDGATSA-N
XLogP3.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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,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
5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 2748270
(1S,2S,5R,7S,10R,11S,15S)-2-(hydroxymethyl)-15-methylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 101070720
(3S,5R,8S,9S,10R,13S,14S)-5-bromo-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70604979
(1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione
CID 124904177
(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
(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
(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
(5R,6R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-6,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86735432
(8R,9R,10R,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70614946
(8R,9S,10S,13S,14S)-10-ethyl-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180568

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]1(CO)CCC(=O)C2.
What is the InChIKey of (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?
The InChIKey is VTIPICLYPXESHJ-GJCUDGATSA-N. The full InChI is InChI=1S/C20H30O3/c1-18-8-6-14-15-3-4-17(23)19(15,2)9-7-16(14)20(18,12-21)10-5-13(22)11-18/h14-16,21H,3-12H2,1-2H3/t14-,15-,16-,18-,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 318.46 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99565001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).