(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C27H49NO2 — CID 44576430

IUPAC(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCCCCCCCCN[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C[C@@H]1O
InChIInChI=1S/C27H49NO2/c1-4-5-6-7-8-9-16-28-23-18-27(3)19(17-24(23)29)10-11-20-21-12-13-25(30)26(21,2)15-14-22(20)27/h19-25,28-30H,4-18H2,1-3H3/t19-,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyQPVTXWVIGLUEKR-JOXZBDCSSA-N
MW419.69 g/mol
LogP5.68
Rot. Bonds8

About (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 44576430) has the molecular formula C27H49NO2 and a molecular weight of 419.69 g/mol. Its IUPAC name is (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID44576430
Molecular FormulaC27H49NO2
Molecular Weight419.69 g/mol
Exact Mass419.38
IUPAC Name(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCCCCCCCCN[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C[C@@H]1O
InChIInChI=1S/C27H49NO2/c1-4-5-6-7-8-9-16-28-23-18-27(3)19(17-24(23)29)10-11-20-21-12-13-25(30)26(21,2)15-14-22(20)27/h19-25,28-30H,4-18H2,1-3H3/t19-,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyQPVTXWVIGLUEKR-JOXZBDCSSA-N
XLogP5.68
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.69
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 44576430) is (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is CCCCCCCCN[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C[C@@H]1O.
What is the InChIKey of (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is QPVTXWVIGLUEKR-JOXZBDCSSA-N. The full InChI is InChI=1S/C27H49NO2/c1-4-5-6-7-8-9-16-28-23-18-27(3)19(17-24(23)29)10-11-20-21-12-13-25(30)26(21,2)15-14-22(20)27/h19-25,28-30H,4-18H2,1-3H3/t19-,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1.
What are the key properties of (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 419.69 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(octylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 44576430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).