CID 91005991

C23H30O2 — CID 91005991

IUPAC—
SMILESC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC1(CC1)[C@@]21C=CCO1)CC(=O)CC4
InChIInChI=1S/C23H30O2/c1-21-9-7-18-17-6-4-16(24)13-15(17)3-5-19(18)20(21)14-22(10-11-22)23(21)8-2-12-25-23/h2,8,18-20H,3-7,9-14H2,1H3/t18-,19-,20+,21+,23-/m1/s1
InChIKeyXMQXFGAMLOBGLF-UNRHHUQTSA-N
MW338.49 g/mol
LogP4.99
Rot. Bonds

About CID 91005991

CID 91005991 (PubChem CID 91005991) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol.

Molecular Properties

Compound NameCID 91005991
PubChem CID91005991
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name—
SMILESC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC1(CC1)[C@@]21C=CCO1)CC(=O)CC4
InChIInChI=1S/C23H30O2/c1-21-9-7-18-17-6-4-16(24)13-15(17)3-5-19(18)20(21)14-22(10-11-22)23(21)8-2-12-25-23/h2,8,18-20H,3-7,9-14H2,1H3/t18-,19-,20+,21+,23-/m1/s1
InChIKeyXMQXFGAMLOBGLF-UNRHHUQTSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22852840
(8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7061271
17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 623676
(8R,9S,13S,14S)-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57180602
(8R,9S,13S,14S,17S)-17-buta-1,3-diynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 23617636
(17Z)-17-ethylidene-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20660655
(13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 91602166
(8S,9S,13S,14S,17S)-17-(1-hydroxyethyl)-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67788194
(5S,7'S)-7'-methyl-17'-methylidenespiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-14'-one
CID 123588100
(8R,9S,13S,14S,17R)-13-methylspiro[1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 91478963
(4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 22791518
(8R,9S,13S,14S,17R)-17-(1-methoxycyclohexyl)oxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99572604

Frequently Asked Questions

What is the IUPAC name of CID 91005991?
The IUPAC name of CID 91005991 (CID 91005991) is not available.
What is the SMILES notation for CID 91005991?
The canonical SMILES for CID 91005991 is C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC1(CC1)[C@@]21C=CCO1)CC(=O)CC4.
What is the InChIKey of CID 91005991?
The InChIKey is XMQXFGAMLOBGLF-UNRHHUQTSA-N. The full InChI is InChI=1S/C23H30O2/c1-21-9-7-18-17-6-4-16(24)13-15(17)3-5-19(18)20(21)14-22(10-11-22)23(21)8-2-12-25-23/h2,8,18-20H,3-7,9-14H2,1H3/t18-,19-,20+,21+,23-/m1/s1.
What are the key properties of CID 91005991?
CID 91005991 has a molecular weight of 338.49 g/mol, XLogP of 4.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91005991 is sourced from PubChem (CID 91005991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).