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

C23H39NO — CID 167013770

IUPAC(17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCNCCC[C@H]1CCC2C3C(=O)CC4CCCCC4(C)C3CCC21C
InChIInChI=1S/C23H39NO/c1-22-12-5-4-7-17(22)15-20(25)21-18-10-9-16(8-6-14-24-3)23(18,2)13-11-19(21)22/h16-19,21,24H,4-15H2,1-3H3/t16-,17?,18?,19?,21?,22?,23?/m0/s1
InChIKeyLDMVSMJAWDWZOV-OCUBJICFSA-N
MW345.57 g/mol
LogP5.21
Rot. Bonds4

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

(17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 167013770) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is (17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
PubChem CID167013770
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Name(17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCNCCC[C@H]1CCC2C3C(=O)CC4CCCCC4(C)C3CCC21C
InChIInChI=1S/C23H39NO/c1-22-12-5-4-7-17(22)15-20(25)21-18-10-9-16(8-6-14-24-3)23(18,2)13-11-19(21)22/h16-19,21,24H,4-15H2,1-3H3/t16-,17?,18?,19?,21?,22?,23?/m0/s1
InChIKeyLDMVSMJAWDWZOV-OCUBJICFSA-N
XLogP5.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

10,13-dimethyl-17-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 145410563
ethane;(17R)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 145403388
2-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
CID 142450699
(5R,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125031863
(5R,8S,9S,10S,13R,14R)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125028492
3-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpropan-1-amine
CID 154973667
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284023
4-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 3907272
(4R)-4-[(10S,13R,17R)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 145307226
4-(6-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal
CID 145364643

Frequently Asked Questions

What is the IUPAC name of (17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (CID 167013770) is (17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is CNCCC[C@H]1CCC2C3C(=O)CC4CCCCC4(C)C3CCC21C.
What is the InChIKey of (17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is LDMVSMJAWDWZOV-OCUBJICFSA-N. The full InChI is InChI=1S/C23H39NO/c1-22-12-5-4-7-17(22)15-20(25)21-18-10-9-16(8-6-14-24-3)23(18,2)13-11-19(21)22/h16-19,21,24H,4-15H2,1-3H3/t16-,17?,18?,19?,21?,22?,23?/m0/s1.
What are the key properties of (17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
(17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 345.57 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-10,13-dimethyl-17-[3-(methylamino)propyl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 167013770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).