(3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

C28H49N — CID 24851473

IUPAC(3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCN[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C28H49N/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h18-20,22-26,29H,7-17H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKeySDLIVQWEMYAPJV-PXBBAZSNSA-N
MW399.71 g/mol
LogP7.62
Rot. Bonds6

About (3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

(3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 24851473) has the molecular formula C28H49N and a molecular weight of 399.71 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID24851473
Molecular FormulaC28H49N
Molecular Weight399.71 g/mol
Exact Mass399.39
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCN[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C28H49N/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h18-20,22-26,29H,7-17H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKeySDLIVQWEMYAPJV-PXBBAZSNSA-N
XLogP7.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.71
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 24851473) is (3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine is CN[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is SDLIVQWEMYAPJV-PXBBAZSNSA-N. The full InChI is InChI=1S/C28H49N/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h18-20,22-26,29H,7-17H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
(3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 399.71 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 24851473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).