(5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene

C37H54O — CID 126598741

About (5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene

(5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene (PubChem CID 126598741) has the molecular formula C37H54O and a molecular weight of 514.84 g/mol. Its IUPAC name is (5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene.

Molecular Properties

• Compound Name: (5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
• PubChem CID: 126598741
• Molecular Formula: C37H54O
• Molecular Weight: 514.84 g/mol
• Exact Mass: 514.42
• IUPAC Name: (5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
• SMILES: CC1CCCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C(OCc3ccccc3)=C3CCC3)CC[C@]21C
• InChI: InChI=1S/C37H54O/c1-26-11-9-20-34(2)29(26)19-22-36(4)32(34)18-17-30-31-16-10-21-37(31,24-23-35(30,36)3)33(28-14-8-15-28)38-25-27-12-6-5-7-13-27/h5-7,12-13,26,29-32H,8-11,14-25H2,1-4H3/t26?,29?,30?,31?,32?,34?,35-,36?,37?/m1/s1
• InChIKey: RCPUIQUONXMEHB-BDRUHXPKSA-N
• XLogP: 10.50
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.84
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene?

The IUPAC name of (5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene (CID 126598741) is (5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene.

What is the SMILES notation for (5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene?

The canonical SMILES for (5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene is CC1CCCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C(OCc3ccccc3)=C3CCC3)CC[C@]21C.

What is the InChIKey of (5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene?

The InChIKey is RCPUIQUONXMEHB-BDRUHXPKSA-N. The full InChI is InChI=1S/C37H54O/c1-26-11-9-20-34(2)29(26)19-22-36(4)32(34)18-17-30-31-16-10-21-37(31,24-23-35(30,36)3)33(28-14-8-15-28)38-25-27-12-6-5-7-13-27/h5-7,12-13,26,29-32H,8-11,14-25H2,1-4H3/t26?,29?,30?,31?,32?,34?,35-,36?,37?/m1/s1.

What are the key properties of (5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene?

(5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene has a molecular weight of 514.84 g/mol, XLogP of 10.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene is sourced from PubChem (CID 126598741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).