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

C25H38N2O6 — CID 40823977

IUPAC3-[(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
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N\NCCO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C25H38N2O6/c1-22-6-3-19-20(25(22,32)9-5-18(22)16-12-21(30)33-14-16)4-8-24(31)13-17(29)2-7-23(19,24)15-27-26-10-11-28/h12,15,17-20,26,28-29,31-32H,2-11,13-14H2,1H3/b27-15-/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1
InChIKeyKRTLUNZEHYQHDL-OZCUTCEJSA-N
MW462.59 g/mol
LogP1.27
Rot. Bonds5

About 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

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 (PubChem CID 40823977) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID40823977
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Name3-[(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
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N\NCCO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
InChIInChI=1S/C25H38N2O6/c1-22-6-3-19-20(25(22,32)9-5-18(22)16-12-21(30)33-14-16)4-8-24(31)13-17(29)2-7-23(19,24)15-27-26-10-11-28/h12,15,17-20,26,28-29,31-32H,2-11,13-14H2,1H3/b27-15-/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1
InChIKeyKRTLUNZEHYQHDL-OZCUTCEJSA-N
XLogP1.27
TPSA131.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[(10R,13R)-10-[(E)-(benzylhydrazinylidene)methyl]-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 135638991
[[(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
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-[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
(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
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-[(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
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
2-fluoro-N-[(E)-[(3R,8R,9S)-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 45105775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N\NCCO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1.
What is the InChIKey of 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?
The InChIKey is KRTLUNZEHYQHDL-OZCUTCEJSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-22-6-3-19-20(25(22,32)9-5-18(22)16-12-21(30)33-14-16)4-8-24(31)13-17(29)2-7-23(19,24)15-27-26-10-11-28/h12,15,17-20,26,28-29,31-32H,2-11,13-14H2,1H3/b27-15-/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.59 g/mol, XLogP of 1.27, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40823977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).