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

C27H41NO7 — CID 124900536

IUPAC3-[(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
SMILESCOC(C/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O)OC
InChIInChI=1S/C27H41NO7/c1-24-8-5-20-21(27(24,32)11-7-19(24)17-12-22(30)35-15-17)6-10-26(31)13-18(29)4-9-25(20,26)16-28-14-23(33-2)34-3/h12,16,18-21,23,29,31-32H,4-11,13-15H2,1-3H3/b28-16+/t18-,19-,20-,21+,24+,25-,26+,27+/m0/s1
InChIKeyXWFDREYZNGAQBP-LACRLUIHSA-N
MW491.63 g/mol
LogP2.39
Rot. Bonds6

About 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

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 (PubChem CID 124900536) has the molecular formula C27H41NO7 and a molecular weight of 491.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID124900536
Molecular FormulaC27H41NO7
Molecular Weight491.63 g/mol
Exact Mass491.29
IUPAC Name3-[(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
SMILESCOC(C/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O)OC
InChIInChI=1S/C27H41NO7/c1-24-8-5-20-21(27(24,32)11-7-19(24)17-12-22(30)35-15-17)6-10-26(31)13-18(29)4-9-25(20,26)16-28-14-23(33-2)34-3/h12,16,18-21,23,29,31-32H,4-11,13-15H2,1-3H3/b28-16+/t18-,19-,20-,21+,24+,25-,26+,27+/m0/s1
InChIKeyXWFDREYZNGAQBP-LACRLUIHSA-N
XLogP2.39
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
(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-[(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-[(3R,5S,8R,9S,10R,13R,14R,17R)-10-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-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 99569973
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,10R,13R)-10-(furan-2-ylmethyliminomethyl)-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 135639129
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
[[(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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(C/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O)OC.
What is the InChIKey of 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?
The InChIKey is XWFDREYZNGAQBP-LACRLUIHSA-N. The full InChI is InChI=1S/C27H41NO7/c1-24-8-5-20-21(27(24,32)11-7-19(24)17-12-22(30)35-15-17)6-10-26(31)13-18(29)4-9-25(20,26)16-28-14-23(33-2)34-3/h12,16,18-21,23,29,31-32H,4-11,13-15H2,1-3H3/b28-16+/t18-,19-,20-,21+,24+,25-,26+,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.63 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124900536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).