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

C20H34O2 — CID 138552108

IUPAC(2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCO[C@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C[C@]1(C)O
InChIInChI=1S/C20H34O2/c1-19-9-4-5-17(19)15-7-6-13-12-20(2,21)18(22-3)11-16(13)14(15)8-10-19/h13-18,21H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,18-,19-,20-/m0/s1
InChIKeyOXRKUWXWFVCQPN-UYEYMFBJSA-N
MW306.49 g/mol
LogP4.41
Rot. Bonds1

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

(2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 138552108) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID138552108
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCO[C@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C[C@]1(C)O
InChIInChI=1S/C20H34O2/c1-19-9-4-5-17(19)15-7-6-13-12-20(2,21)18(22-3)11-16(13)14(15)8-10-19/h13-18,21H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,18-,19-,20-/m0/s1
InChIKeyOXRKUWXWFVCQPN-UYEYMFBJSA-N
XLogP4.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-(3-hydroxy-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 123798007
(3R,5R,8R,9R,10S,13S,14S)-3-ethynyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21310338
acetylene;(8R,9R,10S,13S,14S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 173234052
(3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130330233
disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate
CID 69021763
(1S,6R)-4-methoxy-3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
CID 59057770
(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-one
CID 22795658
(1S,2R,10R,11S,15S)-4,5-diethyl-15-methyl-5-stibatetracyclo[8.7.0.02,7.011,15]heptadecan-4-ol
CID 18649662
(2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22295394
(5S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45043693
(1R,2S,6R,7S,8S)-8-methyltricyclo[5.2.1.02,6]decan-8-ol
CID 124836591
2-methyl-3-[(13S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]prop-2-enoic acid
CID 118938607

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 138552108) is (2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CO[C@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C[C@]1(C)O.
What is the InChIKey of (2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is OXRKUWXWFVCQPN-UYEYMFBJSA-N. The full InChI is InChI=1S/C20H34O2/c1-19-9-4-5-17(19)15-7-6-13-12-20(2,21)18(22-3)11-16(13)14(15)8-10-19/h13-18,21H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 306.49 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8R,9R,10S,13S,14S)-2-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 138552108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).