10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H41NO — CID 178001541

IUPAC10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCCNC/C=C/CC1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H41NO/c1-4-16-27-17-6-5-7-19-9-11-23-22-10-8-20-18-21(28)12-14-26(20,3)24(22)13-15-25(19,23)2/h5-6,8,10,19,21,23-24,27-28H,4,7,9,11-18H2,1-3H3/b6-5+
InChIKeyYIAJEDSOFCBXTB-AATRIKPKSA-N
MW383.62 g/mol
LogP5.79
Rot. Bonds6

About 10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 178001541) has the molecular formula C26H41NO and a molecular weight of 383.62 g/mol. Its IUPAC name is 10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID178001541
Molecular FormulaC26H41NO
Molecular Weight383.62 g/mol
Exact Mass383.32
IUPAC Name10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCCNC/C=C/CC1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H41NO/c1-4-16-27-17-6-5-7-19-9-11-23-22-10-8-20-18-21(28)12-14-26(20,3)24(22)13-15-25(19,23)2/h5-6,8,10,19,21,23-24,27-28H,4,7,9,11-18H2,1-3H3/b6-5+
InChIKeyYIAJEDSOFCBXTB-AATRIKPKSA-N
XLogP5.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 178001541) is 10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CCCNC/C=C/CC1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is YIAJEDSOFCBXTB-AATRIKPKSA-N. The full InChI is InChI=1S/C26H41NO/c1-4-16-27-17-6-5-7-19-9-11-23-22-10-8-20-18-21(28)12-14-26(20,3)24(22)13-15-25(19,23)2/h5-6,8,10,19,21,23-24,27-28H,4,7,9,11-18H2,1-3H3/b6-5+.
What are the key properties of 10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 383.62 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-[(E)-4-(propylamino)but-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 178001541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).