[(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol

C19H26O3 — CID 154358673

IUPAC[(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol
SMILESCOc1ccc2c(c1)[C@H]1CC[C@]3(C(O)O)CCC[C@H]3[C@@H]1CC2
InChIInChI=1S/C19H26O3/c1-22-13-6-4-12-5-7-15-14(16(12)11-13)8-10-19(18(20)21)9-2-3-17(15)19/h4,6,11,14-15,17-18,20-21H,2-3,5,7-10H2,1H3/t14-,15+,17-,19+/m0/s1
InChIKeyVJSFSTWQLPYYDK-JHDROBOHSA-N
MW302.41 g/mol
LogP3.23
Rot. Bonds2

About [(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol

[(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol (PubChem CID 154358673) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is [(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol.

Molecular Properties

Compound Name[(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol
PubChem CID154358673
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name[(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol
SMILESCOc1ccc2c(c1)[C@H]1CC[C@]3(C(O)O)CCC[C@H]3[C@@H]1CC2
InChIInChI=1S/C19H26O3/c1-22-13-6-4-12-5-7-15-14(16(12)11-13)8-10-19(18(20)21)9-2-3-17(15)19/h4,6,11,14-15,17-18,20-21H,2-3,5,7-10H2,1H3/t14-,15+,17-,19+/m0/s1
InChIKeyVJSFSTWQLPYYDK-JHDROBOHSA-N
XLogP3.23
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene
CID 173075604
(4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene
CID 173141390
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol
CID 145003626
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 134188965
(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 29057021
(3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran
CID 125481159
(1S)-1-[(8S,9S,13S,14S,17S)-17-(hydroxymethyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 68842865

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol?
The IUPAC name of [(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol (CID 154358673) is [(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol.
What is the SMILES notation for [(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol?
The canonical SMILES for [(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol is COc1ccc2c(c1)[C@H]1CC[C@]3(C(O)O)CCC[C@H]3[C@@H]1CC2.
What is the InChIKey of [(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol?
The InChIKey is VJSFSTWQLPYYDK-JHDROBOHSA-N. The full InChI is InChI=1S/C19H26O3/c1-22-13-6-4-12-5-7-15-14(16(12)11-13)8-10-19(18(20)21)9-2-3-17(15)19/h4,6,11,14-15,17-18,20-21H,2-3,5,7-10H2,1H3/t14-,15+,17-,19+/m0/s1.
What are the key properties of [(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol?
[(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol has a molecular weight of 302.41 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol is sourced from PubChem (CID 154358673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).