(10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol

C21H32N2O — CID 66708615

IUPAC(10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
SMILESCNC1CC2CC(O)C=C[C@]2(C)C2=C1[C@@H]1C=CC(NC)[C@@]1(C)CC2
InChIInChI=1S/C21H32N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h5-7,9,13-15,17-18,22-24H,8,10-12H2,1-4H3/t13?,14?,15-,17?,18?,20-,21-/m0/s1
InChIKeyIUVDNAIKIQKHMK-PHPJUPADSA-N
MW328.50 g/mol
LogP2.79
Rot. Bonds2

About (10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol

(10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol (PubChem CID 66708615) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is (10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
PubChem CID66708615
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name(10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
SMILESCNC1CC2CC(O)C=C[C@]2(C)C2=C1[C@@H]1C=CC(NC)[C@@]1(C)CC2
InChIInChI=1S/C21H32N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h5-7,9,13-15,17-18,22-24H,8,10-12H2,1-4H3/t13?,14?,15-,17?,18?,20-,21-/m0/s1
InChIKeyIUVDNAIKIQKHMK-PHPJUPADSA-N
XLogP2.79
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol (CID 66708615) is (10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol is CNC1CC2CC(O)C=C[C@]2(C)C2=C1[C@@H]1C=CC(NC)[C@@]1(C)CC2.
What is the InChIKey of (10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is IUVDNAIKIQKHMK-PHPJUPADSA-N. The full InChI is InChI=1S/C21H32N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h5-7,9,13-15,17-18,22-24H,8,10-12H2,1-4H3/t13?,14?,15-,17?,18?,20-,21-/m0/s1.
What are the key properties of (10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol?
(10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 328.50 g/mol, XLogP of 2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 66708615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).