(8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine

C27H38N2 — CID 144878632

IUPAC(8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine
SMILESCC1CC[C@@]2(C)C(=CC[C@]3(N)[C@]2(C)CC[C@]2(C)C(c4cccnc4)=CC[C@@]32C)C1
InChIInChI=1S/C27H38N2/c1-19-8-11-23(2)21(17-19)9-13-27(28)25(4)12-10-22(20-7-6-16-29-18-20)24(25,3)14-15-26(23,27)5/h6-7,9-10,16,18-19H,8,11-15,17,28H2,1-5H3/t19?,23-,24+,25+,26+,27+/m0/s1
InChIKeyKPYWPRBBQOUVOB-YQLONMCZSA-N
MW390.62 g/mol
LogP6.54
Rot. Bonds1

About (8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine

(8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine (PubChem CID 144878632) has the molecular formula C27H38N2 and a molecular weight of 390.62 g/mol. Its IUPAC name is (8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine.

Molecular Properties

Compound Name(8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine
PubChem CID144878632
Molecular FormulaC27H38N2
Molecular Weight390.62 g/mol
Exact Mass390.30
IUPAC Name(8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine
SMILESCC1CC[C@@]2(C)C(=CC[C@]3(N)[C@]2(C)CC[C@]2(C)C(c4cccnc4)=CC[C@@]32C)C1
InChIInChI=1S/C27H38N2/c1-19-8-11-23(2)21(17-19)9-13-27(28)25(4)12-10-22(20-7-6-16-29-18-20)24(25,3)14-15-26(23,27)5/h6-7,9-10,16,18-19H,8,11-15,17,28H2,1-5H3/t19?,23-,24+,25+,26+,27+/m0/s1
InChIKeyKPYWPRBBQOUVOB-YQLONMCZSA-N
XLogP6.54
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine?
The IUPAC name of (8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine (CID 144878632) is (8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine.
What is the SMILES notation for (8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine?
The canonical SMILES for (8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine is CC1CC[C@@]2(C)C(=CC[C@]3(N)[C@]2(C)CC[C@]2(C)C(c4cccnc4)=CC[C@@]32C)C1.
What is the InChIKey of (8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine?
The InChIKey is KPYWPRBBQOUVOB-YQLONMCZSA-N. The full InChI is InChI=1S/C27H38N2/c1-19-8-11-23(2)21(17-19)9-13-27(28)25(4)12-10-22(20-7-6-16-29-18-20)24(25,3)14-15-26(23,27)5/h6-7,9-10,16,18-19H,8,11-15,17,28H2,1-5H3/t19?,23-,24+,25+,26+,27+/m0/s1.
What are the key properties of (8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine?
(8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine has a molecular weight of 390.62 g/mol, XLogP of 6.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14R)-3,9,10,13,14-pentamethyl-17-pyridin-3-yl-1,2,3,4,7,11,12,15-octahydrocyclopenta[a]phenanthren-8-amine is sourced from PubChem (CID 144878632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).