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

C20H33NO — CID 57189301

IUPAC(8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(CN=O)CC[C@@H]12
InChIInChI=1S/C20H33NO/c1-19-11-4-3-5-14(19)6-8-16-17-9-7-15(13-21-22)20(17,2)12-10-18(16)19/h14-18H,3-13H2,1-2H3/t14?,15?,16-,17-,18+,19-,20+/m0/s1
InChIKeyBLDHPMBKLMZYBI-ARNNOMTLSA-N
MW303.49 g/mol
LogP5.80
Rot. Bonds2

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

(8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 57189301) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID57189301
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name(8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(CN=O)CC[C@@H]12
InChIInChI=1S/C20H33NO/c1-19-11-4-3-5-14(19)6-8-16-17-9-7-15(13-21-22)20(17,2)12-10-18(16)19/h14-18H,3-13H2,1-2H3/t14?,15?,16-,17-,18+,19-,20+/m0/s1
InChIKeyBLDHPMBKLMZYBI-ARNNOMTLSA-N
XLogP5.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.49
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593
(13R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanamine
CID 143162291
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
(8S,9S,10S,13R,14S,17S)-17-(2-deuterioethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 175705934
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
(8S,9S,10S,13R,14S,17R)-17-(2-iodoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 54200589
(5S,8S,9S,10S,13R,14S,17S)-17-(2-bromoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 140981764
2-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
CID 141124643
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;sulfuric acid
CID 158607456
2-[2-[(13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanedioic acid
CID 142566750
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
3-[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanenitrile
CID 57130767

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 57189301) is (8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(CN=O)CC[C@@H]12.
What is the InChIKey of (8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is BLDHPMBKLMZYBI-ARNNOMTLSA-N. The full InChI is InChI=1S/C20H33NO/c1-19-11-4-3-5-14(19)6-8-16-17-9-7-15(13-21-22)20(17,2)12-10-18(16)19/h14-18H,3-13H2,1-2H3/t14?,15?,16-,17-,18+,19-,20+/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 303.49 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-10,13-dimethyl-17-(nitrosomethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 57189301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).