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

C29H43NO5 — CID 135639002

IUPAC3-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-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](CCC4(O)CC(O)CC[C@]34/C=N/C3CCCCC3)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C29H43NO5/c1-26-11-8-23-24(29(26,34)14-10-22(26)19-15-25(32)35-17-19)9-13-28(33)16-21(31)7-12-27(23,28)18-30-20-5-3-2-4-6-20/h15,18,20-24,31,33-34H,2-14,16-17H2,1H3/b30-18+/t21?,22?,23-,24+,26+,27-,28?,29?/m0/s1
InChIKeyYLGZIVFTZIXXIM-NXFHZSDHSA-N
MW485.67 g/mol
LogP4.10
Rot. Bonds3

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

3-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-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 135639002) has the molecular formula C29H43NO5 and a molecular weight of 485.67 g/mol. Its IUPAC name is 3-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-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-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID135639002
Molecular FormulaC29H43NO5
Molecular Weight485.67 g/mol
Exact Mass485.31
IUPAC Name3-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-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](CCC4(O)CC(O)CC[C@]34/C=N/C3CCCCC3)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C29H43NO5/c1-26-11-8-23-24(29(26,34)14-10-22(26)19-15-25(32)35-17-19)9-13-28(33)16-21(31)7-12-27(23,28)18-30-20-5-3-2-4-6-20/h15,18,20-24,31,33-34H,2-14,16-17H2,1H3/b30-18+/t21?,22?,23-,24+,26+,27-,28?,29?/m0/s1
InChIKeyYLGZIVFTZIXXIM-NXFHZSDHSA-N
XLogP4.10
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-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

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Related Compounds

(3R,5R,8S,9R,10S,13S,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 124921356
3-[3,5,14-trihydroxy-10-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 3846384
3-[(9S,13R)-10-(2,2-dimethoxyethyliminomethyl)-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 44667541
3-[(3S,5R,8R,9S,10R,13R,14R,17S)-10-(2,2-dimethoxyethyliminomethyl)-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 124900536
[[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]urea
CID 71964010
2-[[3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]acetonitrile
CID 3338179
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-[(Z)-(2-hydroxyethylhydrazinylidene)methyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 40823977
3-[(3R,5R,8R,9S,10R,13R,14R,17R)-3,5,14-trihydroxy-10-[(Z)-(2-hydroxyethylhydrazinylidene)methyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 99575813
3-[(3R,8R,9S)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)methyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 45107110
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-10-[(E)-(phenylhydrazinylidene)methyl]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 15838509
3-[(3S,5S,8R,9R,10S,13R,14S,17R)-3,5,10,14-tetrahydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11875940
2-hydroxy-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]benzamide
CID 124904461

Frequently Asked Questions

What is the IUPAC name of 3-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-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-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 135639002) is 3-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-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-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-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-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-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](CCC4(O)CC(O)CC[C@]34/C=N/C3CCCCC3)C1(O)CCC2C1=CC(=O)OC1.
What is the InChIKey of 3-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-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 YLGZIVFTZIXXIM-NXFHZSDHSA-N. The full InChI is InChI=1S/C29H43NO5/c1-26-11-8-23-24(29(26,34)14-10-22(26)19-15-25(32)35-17-19)9-13-28(33)16-21(31)7-12-27(23,28)18-30-20-5-3-2-4-6-20/h15,18,20-24,31,33-34H,2-14,16-17H2,1H3/b30-18+/t21?,22?,23-,24+,26+,27-,28?,29?/m0/s1.
What are the key properties of 3-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-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 485.67 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8R,9S,10R,13R)-10-(cyclohexyliminomethyl)-3,5,14-trihydroxy-13-methyl-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 135639002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).