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

C29H38N2O5 — CID 163080114

IUPAC3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/Cc3cccnc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C29H38N2O5/c1-26-8-5-23-24(29(26,35)11-7-22(26)20-13-25(33)36-17-20)6-10-28(34)14-21(32)4-9-27(23,28)18-31-16-19-3-2-12-30-15-19/h2-3,12-13,15,18,21-24,32,34-35H,4-11,14,16-17H2,1H3/b31-18+/t21-,22+,23+,24+,26+,27-,28+,29-/m0/s1
InChIKeyFITFJYXJRDHVFM-ZXOLJIOLSA-N
MW494.63 g/mol
LogP3.37
Rot. Bonds4

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

3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 163080114) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is 3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID163080114
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Name3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CC[C@@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/Cc3cccnc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C29H38N2O5/c1-26-8-5-23-24(29(26,35)11-7-22(26)20-13-25(33)36-17-20)6-10-28(34)14-21(32)4-9-27(23,28)18-31-16-19-3-2-12-30-15-19/h2-3,12-13,15,18,21-24,32,34-35H,4-11,14,16-17H2,1H3/b31-18+/t21-,22+,23+,24+,26+,27-,28+,29-/m0/s1
InChIKeyFITFJYXJRDHVFM-ZXOLJIOLSA-N
XLogP3.37
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of 3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 163080114) is 3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@]12CC[C@@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/Cc3cccnc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1.
What is the InChIKey of 3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is FITFJYXJRDHVFM-ZXOLJIOLSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-26-8-5-23-24(29(26,35)11-7-22(26)20-13-25(33)36-17-20)6-10-28(34)14-21(32)4-9-27(23,28)18-31-16-19-3-2-12-30-15-19/h2-3,12-13,15,18,21-24,32,34-35H,4-11,14,16-17H2,1H3/b31-18+/t21-,22+,23+,24+,26+,27-,28+,29-/m0/s1.
What are the key properties of 3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 494.63 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R,8R,9R,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-(pyridin-3-ylmethyliminomethyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 163080114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).