2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile

C21H27NO3 — CID 163011107

IUPAC2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CC#N
InChIInChI=1S/C21H27NO3/c1-20-7-5-14-15(17(20)6-8-21(20,24)9-10-22)4-3-13-11-18(23)19(25-2)12-16(13)14/h11-12,14-15,17,23-24H,3-9H2,1-2H3/t14-,15+,17-,20-,21+/m0/s1
InChIKeyYDJTWKCQNRUBIG-ALBMSPKDSA-N
MW341.45 g/mol
LogP3.90
Rot. Bonds2

About 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile

2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile (PubChem CID 163011107) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile.

Molecular Properties

Compound Name2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
PubChem CID163011107
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CC#N
InChIInChI=1S/C21H27NO3/c1-20-7-5-14-15(17(20)6-8-21(20,24)9-10-22)4-3-13-11-18(23)19(25-2)12-16(13)14/h11-12,14-15,17,23-24H,3-9H2,1-2H3/t14-,15+,17-,20-,21+/m0/s1
InChIKeyYDJTWKCQNRUBIG-ALBMSPKDSA-N
XLogP3.90
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile with MolForge

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Related Compounds

(13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10138691
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 58791089
(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile
CID 67235265
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 162999631
(8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide
CID 46882367
17-ethynyl-2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 171158752
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-2-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10135750
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
(7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol
CID 142142938
CID 169423931
CID 169423931
(8R,9S,13S,14S,17S)-2-methoxy-3-(methoxymethoxy)-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 25095574

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
The IUPAC name of 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile (CID 163011107) is 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile.
What is the SMILES notation for 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
The canonical SMILES for 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile is COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CC#N.
What is the InChIKey of 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
The InChIKey is YDJTWKCQNRUBIG-ALBMSPKDSA-N. The full InChI is InChI=1S/C21H27NO3/c1-20-7-5-14-15(17(20)6-8-21(20,24)9-10-22)4-3-13-11-18(23)19(25-2)12-16(13)14/h11-12,14-15,17,23-24H,3-9H2,1-2H3/t14-,15+,17-,20-,21+/m0/s1.
What are the key properties of 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile?
2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile has a molecular weight of 341.45 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile is sourced from PubChem (CID 163011107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).