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

C19H33ClN2O2 — CID 67088426

IUPAC(8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride
SMILESC[C@]12CCC(N)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C([N+](=O)[O-])CC[C@@H]12.Cl
InChIInChI=1S/C19H32N2O2.ClH/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21(22)23)19(15,2)10-8-16(14)18;/h12-17H,3-11,20H2,1-2H3;1H/t12?,13?,14-,15-,16+,17?,18-,19-;/m0./s1
InChIKeyOMRAXLPPNMXRQD-BWQBKWEJSA-N
MW356.94 g/mol
LogP4.42
Rot. Bonds1

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

(8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride (PubChem CID 67088426) has the molecular formula C19H33ClN2O2 and a molecular weight of 356.94 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride
PubChem CID67088426
Molecular FormulaC19H33ClN2O2
Molecular Weight356.94 g/mol
Exact Mass356.22
IUPAC Name(8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride
SMILESC[C@]12CCC(N)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C([N+](=O)[O-])CC[C@@H]12.Cl
InChIInChI=1S/C19H32N2O2.ClH/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21(22)23)19(15,2)10-8-16(14)18;/h12-17H,3-11,20H2,1-2H3;1H/t12?,13?,14-,15-,16+,17?,18-,19-;/m0./s1
InChIKeyOMRAXLPPNMXRQD-BWQBKWEJSA-N
XLogP4.42
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.94
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(3S,5S,8S,9R,10S,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124900061
(3S,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride
CID 86582927
(3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90347089
2-(3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 20683752
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 90719302
acetic acid;(3R,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]phenanthren-3-amine
CID 21128473
(3S,10S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 71090883
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 6912330
(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 134145447
acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol
CID 143964106
2-[(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]guanidine
CID 10001192
(3R,8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101071552

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride?
The IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride (CID 67088426) is (8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride.
What is the SMILES notation for (8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride?
The canonical SMILES for (8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride is C[C@]12CCC(N)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C([N+](=O)[O-])CC[C@@H]12.Cl.
What is the InChIKey of (8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride?
The InChIKey is OMRAXLPPNMXRQD-BWQBKWEJSA-N. The full InChI is InChI=1S/C19H32N2O2.ClH/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21(22)23)19(15,2)10-8-16(14)18;/h12-17H,3-11,20H2,1-2H3;1H/t12?,13?,14-,15-,16+,17?,18-,19-;/m0./s1.
What are the key properties of (8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride?
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride has a molecular weight of 356.94 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride is sourced from PubChem (CID 67088426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).