2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile

C21H33NO2 — CID 70047907

IUPAC2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESC[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC#N)CC[C@@]12O
InChIInChI=1S/C21H33NO2/c1-19-9-6-16(23)13-15(19)3-4-18-17(19)7-10-20(2)14(8-12-22)5-11-21(18,20)24/h14-18,23-24H,3-11,13H2,1-2H3/t14-,15?,16?,17+,18-,19+,20-,21-/m1/s1
InChIKeyHTMSUFDTLZSNMW-QBHHMJFTSA-N
MW331.50 g/mol
LogP4.03
Rot. Bonds1

About 2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile

2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile (PubChem CID 70047907) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile.

Molecular Properties

Compound Name2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
PubChem CID70047907
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESC[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC#N)CC[C@@]12O
InChIInChI=1S/C21H33NO2/c1-19-9-6-16(23)13-15(19)3-4-18-17(19)7-10-20(2)14(8-12-22)5-11-21(18,20)24/h14-18,23-24H,3-11,13H2,1-2H3/t14-,15?,16?,17+,18-,19+,20-,21-/m1/s1
InChIKeyHTMSUFDTLZSNMW-QBHHMJFTSA-N
XLogP4.03
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile with MolForge

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Related Compounds

2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylamino]guanidine;hydrochloride
CID 70686674
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[(3Z)-3-(2-aminoethoxyimino)propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70697079
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[[2-(dimethylamino)ethoxy-methylamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;oxalic acid
CID 70692993
(8R,9R,10S,13R,14R)-17-methanehydrazonoyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70048853
(8R,9R,10S,13R,14R)-17-(3-hydroxypropoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 67747988
(3S,5R,10S,13R,14S,17S)-10,13-dimethyl-17-(3H-pyrrol-5-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 157478076
(8R,9R,10S,13R,14R)-17-[[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 67706131
(8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70045417
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[(E)-3-(dimethylamino)propoxyiminomethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 10812101
(8R,9R,10S,13R,14R)-17-[5-(hydroxyamino)penta-1,3-dienyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 173250501
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)hydrazinyl]propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 22869490
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-methylideneoxolan-2-one
CID 90674759

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The IUPAC name of 2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile (CID 70047907) is 2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile.
What is the SMILES notation for 2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The canonical SMILES for 2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile is C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC#N)CC[C@@]12O.
What is the InChIKey of 2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The InChIKey is HTMSUFDTLZSNMW-QBHHMJFTSA-N. The full InChI is InChI=1S/C21H33NO2/c1-19-9-6-16(23)13-15(19)3-4-18-17(19)7-10-20(2)14(8-12-22)5-11-21(18,20)24/h14-18,23-24H,3-11,13H2,1-2H3/t14-,15?,16?,17+,18-,19+,20-,21-/m1/s1.
What are the key properties of 2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile has a molecular weight of 331.50 g/mol, XLogP of 4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile is sourced from PubChem (CID 70047907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).