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

C28H37NO6 — CID 135639129

IUPAC3-[(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
SMILESC[C@]12CC[C@H]3C(CCC4(O)CC(O)CC[C@]34/C=N/Cc3ccco3)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C28H37NO6/c1-25-8-5-22-23(28(25,33)11-7-21(25)18-13-24(31)35-16-18)6-10-27(32)14-19(30)4-9-26(22,27)17-29-15-20-3-2-12-34-20/h2-3,12-13,17,19,21-23,30,32-33H,4-11,14-16H2,1H3/b29-17+/t19?,21?,22-,23?,25+,26-,27?,28?/m0/s1
InChIKeyWXJZSOITXDMXEE-TZKNTRHOSA-N
MW483.61 g/mol
LogP3.56
Rot. Bonds4

About 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

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 (PubChem CID 135639129) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID135639129
Molecular FormulaC28H37NO6
Molecular Weight483.61 g/mol
Exact Mass483.26
IUPAC Name3-[(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
SMILESC[C@]12CC[C@H]3C(CCC4(O)CC(O)CC[C@]34/C=N/Cc3ccco3)C1(O)CCC2C1=CC(=O)OC1
InChIInChI=1S/C28H37NO6/c1-25-8-5-22-23(28(25,33)11-7-21(25)18-13-24(31)35-16-18)6-10-27(32)14-19(30)4-9-26(22,27)17-29-15-20-3-2-12-34-20/h2-3,12-13,17,19,21-23,30,32-33H,4-11,14-16H2,1H3/b29-17+/t19?,21?,22-,23?,25+,26-,27?,28?/m0/s1
InChIKeyWXJZSOITXDMXEE-TZKNTRHOSA-N
XLogP3.56
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@H]3C(CCC4(O)CC(O)CC[C@]34/C=N/Cc3ccco3)C1(O)CCC2C1=CC(=O)OC1.
What is the InChIKey of 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?
The InChIKey is WXJZSOITXDMXEE-TZKNTRHOSA-N. The full InChI is InChI=1S/C28H37NO6/c1-25-8-5-22-23(28(25,33)11-7-21(25)18-13-24(31)35-16-18)6-10-27(32)14-19(30)4-9-26(22,27)17-29-15-20-3-2-12-34-20/h2-3,12-13,17,19,21-23,30,32-33H,4-11,14-16H2,1H3/b29-17+/t19?,21?,22-,23?,25+,26-,27?,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.61 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135639129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).