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

C29H48O2 — CID 163021788

IUPAC17-(5-hydroxy-5-propan-2-ylhept-6-en-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=CC(O)(CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C
InChIInChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,9,19-22,24-26,30-31H,1,8,10-18H2,2-6H3
InChIKeySHTUYCAAWWUHCV-UHFFFAOYSA-N
MW428.70 g/mol
LogP6.92
Rot. Bonds6

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

17-(5-hydroxy-5-propan-2-ylhept-6-en-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 163021788) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 17-(5-hydroxy-5-propan-2-ylhept-6-en-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 Name17-(5-hydroxy-5-propan-2-ylhept-6-en-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 CID163021788
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name17-(5-hydroxy-5-propan-2-ylhept-6-en-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=CC(O)(CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C
InChIInChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,9,19-22,24-26,30-31H,1,8,10-18H2,2-6H3
InChIKeySHTUYCAAWWUHCV-UHFFFAOYSA-N
XLogP6.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-(5-hydroxy-5-propan-2-ylhept-6-en-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 17-(5-hydroxy-5-propan-2-ylhept-6-en-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 17-(5-hydroxy-5-propan-2-ylhept-6-en-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 163021788) is 17-(5-hydroxy-5-propan-2-ylhept-6-en-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 17-(5-hydroxy-5-propan-2-ylhept-6-en-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 17-(5-hydroxy-5-propan-2-ylhept-6-en-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=CC(O)(CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C)C(C)C.
What is the InChIKey of 17-(5-hydroxy-5-propan-2-ylhept-6-en-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 SHTUYCAAWWUHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,9,19-22,24-26,30-31H,1,8,10-18H2,2-6H3.
What are the key properties of 17-(5-hydroxy-5-propan-2-ylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
17-(5-hydroxy-5-propan-2-ylhept-6-en-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 428.70 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-hydroxy-5-propan-2-ylhept-6-en-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 163021788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).