(2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C21H36O3 — CID 99575016

IUPAC(2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOC[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]32)C[C@H]1O
InChIInChI=1S/C21H36O3/c1-20-9-8-17-15(16(20)6-7-19(20)23)5-4-14-10-18(22)13(12-24-3)11-21(14,17)2/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16+,17+,18-,19-,20+,21+/m1/s1
InChIKeyCLMJONOATOYQQW-DIHBZKGHSA-N
MW336.52 g/mol
LogP3.62
Rot. Bonds2

About (2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 99575016) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID99575016
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOC[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]32)C[C@H]1O
InChIInChI=1S/C21H36O3/c1-20-9-8-17-15(16(20)6-7-19(20)23)5-4-14-10-18(22)13(12-24-3)11-21(14,17)2/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16+,17+,18-,19-,20+,21+/m1/s1
InChIKeyCLMJONOATOYQQW-DIHBZKGHSA-N
XLogP3.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol
CID 70592517
(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-(tert-butylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 44576410
(3S,5R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 1150501
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 15818
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753
(1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 124916972
(1S,2S,8R,11R,12S,15R,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 87113709
(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 44576430

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 99575016) is (2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is COC[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]32)C[C@H]1O.
What is the InChIKey of (2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is CLMJONOATOYQQW-DIHBZKGHSA-N. The full InChI is InChI=1S/C21H36O3/c1-20-9-8-17-15(16(20)6-7-19(20)23)5-4-14-10-18(22)13(12-24-3)11-21(14,17)2/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16+,17+,18-,19-,20+,21+/m1/s1.
What are the key properties of (2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 336.52 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,8R,9S,10S,13S,14S,17R)-2-(methoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 99575016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).