SCHEMBL2077084

C24H32O7 — CID 59810282

IUPAC—
SMILESC[C@]12CC(C=O)C(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]21OCOC12COCO2
InChIInChI=1S/C24H32O7/c1-21-8-14(10-25)18(26)7-15(21)3-4-16-17-5-6-23(22(17,2)9-19(27)20(16)21)24(31-13-29-23)11-28-12-30-24/h7,10,14,16-17,19-20,27H,3-6,8-9,11-13H2,1-2H3/t14?,16-,17-,19-,20+,21-,22-,23+,24?/m0/s1
InChIKeyFLZGICDDWOMLGL-JJWXCBEASA-N
MW432.51 g/mol
LogP2.36
Rot. Bonds1

About SCHEMBL2077084

SCHEMBL2077084 (PubChem CID 59810282) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol.

Molecular Properties

Compound NameSCHEMBL2077084
PubChem CID59810282
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name—
SMILESC[C@]12CC(C=O)C(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]21OCOC12COCO2
InChIInChI=1S/C24H32O7/c1-21-8-14(10-25)18(26)7-15(21)3-4-16-17-5-6-23(22(17,2)9-19(27)20(16)21)24(31-13-29-23)11-28-12-30-24/h7,10,14,16-17,19-20,27H,3-6,8-9,11-13H2,1-2H3/t14?,16-,17-,19-,20+,21-,22-,23+,24?/m0/s1
InChIKeyFLZGICDDWOMLGL-JJWXCBEASA-N
XLogP2.36
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 124898168
CID 124898168
CID 1268909
CID 1268909
CID 14233393
CID 14233393
CID 25422375
CID 25422375
CID 163851147
CID 163851147
CID 59810166
CID 59810166
CID 59810184
CID 59810184
CID 11812389
CID 11812389
(8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 162876529
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8S,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 68846822

Frequently Asked Questions

What is the IUPAC name of SCHEMBL2077084?
The IUPAC name of SCHEMBL2077084 (CID 59810282) is not available.
What is the SMILES notation for SCHEMBL2077084?
The canonical SMILES for SCHEMBL2077084 is C[C@]12CC(C=O)C(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]21OCOC12COCO2.
What is the InChIKey of SCHEMBL2077084?
The InChIKey is FLZGICDDWOMLGL-JJWXCBEASA-N. The full InChI is InChI=1S/C24H32O7/c1-21-8-14(10-25)18(26)7-15(21)3-4-16-17-5-6-23(22(17,2)9-19(27)20(16)21)24(31-13-29-23)11-28-12-30-24/h7,10,14,16-17,19-20,27H,3-6,8-9,11-13H2,1-2H3/t14?,16-,17-,19-,20+,21-,22-,23+,24?/m0/s1.
What are the key properties of SCHEMBL2077084?
SCHEMBL2077084 has a molecular weight of 432.51 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for SCHEMBL2077084 is sourced from PubChem (CID 59810282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).