(5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene

C30H52O3 — CID 144908713

IUPAC(5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene
SMILESC=CC.CC12CCCC1C1CCC3C(CCC4C(C)(C)C(O)CCC34C)[C@]1(C)CC2.O=CO
InChIInChI=1S/C26H44O.C3H6.CH2O2/c1-23(2)21-11-10-19-20(26(21,5)14-12-22(23)27)9-8-18-17-7-6-13-24(17,3)15-16-25(18,19)4;1-3-2;2-1-3/h17-22,27H,6-16H2,1-5H3;3H,1H2,2H3;1H,(H,2,3)/t17?,18?,19?,20?,21?,22?,24?,25-,26?;;/m1../s1
InChIKeyNKBYQOYQYLEBMX-OVSVRNMWSA-N
MW460.74 g/mol
LogP7.73
Rot. Bonds

About (5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene

(5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene (PubChem CID 144908713) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene.

Molecular Properties

Compound Name(5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene
PubChem CID144908713
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name(5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene
SMILESC=CC.CC12CCCC1C1CCC3C(CCC4C(C)(C)C(O)CCC34C)[C@]1(C)CC2.O=CO
InChIInChI=1S/C26H44O.C3H6.CH2O2/c1-23(2)21-11-10-19-20(26(21,5)14-12-22(23)27)9-8-18-17-7-6-13-24(17,3)15-16-25(18,19)4;1-3-2;2-1-3/h17-22,27H,6-16H2,1-5H3;3H,1H2,2H3;1H,(H,2,3)/t17?,18?,19?,20?,21?,22?,24?,25-,26?;;/m1../s1
InChIKeyNKBYQOYQYLEBMX-OVSVRNMWSA-N
XLogP7.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene?
The IUPAC name of (5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene (CID 144908713) is (5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene.
What is the SMILES notation for (5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene?
The canonical SMILES for (5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene is C=CC.CC12CCCC1C1CCC3C(CCC4C(C)(C)C(O)CCC34C)[C@]1(C)CC2.O=CO.
What is the InChIKey of (5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene?
The InChIKey is NKBYQOYQYLEBMX-OVSVRNMWSA-N. The full InChI is InChI=1S/C26H44O.C3H6.CH2O2/c1-23(2)21-11-10-19-20(26(21,5)14-12-22(23)27)9-8-18-17-7-6-13-24(17,3)15-16-25(18,19)4;1-3-2;2-1-3/h17-22,27H,6-16H2,1-5H3;3H,1H2,2H3;1H,(H,2,3)/t17?,18?,19?,20?,21?,22?,24?,25-,26?;;/m1../s1.
What are the key properties of (5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene?
(5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene has a molecular weight of 460.74 g/mol, XLogP of 7.73, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-3a,5a,8,8,11a-pentamethyl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;formic acid;prop-1-ene is sourced from PubChem (CID 144908713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).