(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

About (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 11144514) has the molecular formula C28H49NO2 and a molecular weight of 431.71 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name	(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID	11144514
Molecular Formula	C28H49NO2
Molecular Weight	431.71 g/mol
Exact Mass	431.38
IUPAC Name	(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILES	CCCCCCCCNC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChI	InChI=1S/C28H49NO2/c1-4-5-6-7-8-9-18-29-20-28(31)17-16-26(2)21(19-28)10-11-22-23-12-13-25(30)27(23,3)15-14-24(22)26/h21-24,29,31H,4-20H2,1-3H3/t21-,22-,23-,24-,26-,27-,28+/m0/s1
InChIKey	CMMZHROXJSCRJZ-CCHFCTFWSA-N
XLogP	6.28
TPSA	49.33 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.71
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 11144514) is (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CCCCCCCCNC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.

What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The InChIKey is CMMZHROXJSCRJZ-CCHFCTFWSA-N. The full InChI is InChI=1S/C28H49NO2/c1-4-5-6-7-8-9-18-29-20-28(31)17-16-26(2)21(19-28)10-11-22-23-12-13-25(30)27(23,3)15-14-24(22)26/h21-24,29,31H,4-20H2,1-3H3/t21-,22-,23-,24-,26-,27-,28+/m0/s1.

What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 431.71 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11144514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).