(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H46N2O — CID 46225899

IUPAC(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CNCCN(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H46N2O/c1-18(17-27-14-15-28(4)5)22-8-9-23-21-7-6-19-16-20(29)10-12-25(19,2)24(21)11-13-26(22,23)3/h7,18-20,22-24,27,29H,6,8-17H2,1-5H3/t18-,19+,20+,22-,23+,24+,25+,26-/m1/s1
InChIKeyJXDXVWAQRZGQJP-QSNVUPPFSA-N
MW402.67 g/mol
LogP4.71
Rot. Bonds6

About (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 46225899) has the molecular formula C26H46N2O and a molecular weight of 402.67 g/mol. Its IUPAC name is (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID46225899
Molecular FormulaC26H46N2O
Molecular Weight402.67 g/mol
Exact Mass402.36
IUPAC Name(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CNCCN(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H46N2O/c1-18(17-27-14-15-28(4)5)22-8-9-23-21-7-6-19-16-20(29)10-12-25(19,2)24(21)11-13-26(22,23)3/h7,18-20,22-24,27,29H,6,8-17H2,1-5H3/t18-,19+,20+,22-,23+,24+,25+,26-/m1/s1
InChIKeyJXDXVWAQRZGQJP-QSNVUPPFSA-N
XLogP4.71
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.67
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 46225899) is (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CNCCN(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is JXDXVWAQRZGQJP-QSNVUPPFSA-N. The full InChI is InChI=1S/C26H46N2O/c1-18(17-27-14-15-28(4)5)22-8-9-23-21-7-6-19-16-20(29)10-12-25(19,2)24(21)11-13-26(22,23)3/h7,18-20,22-24,27,29H,6,8-17H2,1-5H3/t18-,19+,20+,22-,23+,24+,25+,26-/m1/s1.
What are the key properties of (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 402.67 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 46225899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).