9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one

C36H56O2 — CID 142285463

IUPAC9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one
SMILESC=C(OC1CCC2(C)C(CCC3C4CCC5(CC)CC(=O)C(C(C)C)=C5C4CCC32)C1C)C1CC(C)C1C
InChIInChI=1S/C36H56O2/c1-9-36-17-14-25-26-10-12-29-23(6)32(38-24(7)28-18-21(4)22(28)5)15-16-35(29,8)30(26)13-11-27(25)34(36)33(20(2)3)31(37)19-36/h20-23,25-30,32H,7,9-19H2,1-6,8H3
InChIKeyRSPDXXHFXMZNSP-UHFFFAOYSA-N
MW520.84 g/mol
LogP9.40
Rot. Bonds5

About 9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one

9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one (PubChem CID 142285463) has the molecular formula C36H56O2 and a molecular weight of 520.84 g/mol. Its IUPAC name is 9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one.

Molecular Properties

Compound Name9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one
PubChem CID142285463
Molecular FormulaC36H56O2
Molecular Weight520.84 g/mol
Exact Mass520.43
IUPAC Name9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one
SMILESC=C(OC1CCC2(C)C(CCC3C4CCC5(CC)CC(=O)C(C(C)C)=C5C4CCC32)C1C)C1CC(C)C1C
InChIInChI=1S/C36H56O2/c1-9-36-17-14-25-26-10-12-29-23(6)32(38-24(7)28-18-21(4)22(28)5)15-16-35(29,8)30(26)13-11-27(25)34(36)33(20(2)3)31(37)19-36/h20-23,25-30,32H,7,9-19H2,1-6,8H3
InChIKeyRSPDXXHFXMZNSP-UHFFFAOYSA-N
XLogP9.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.84
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one?
The IUPAC name of 9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one (CID 142285463) is 9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one.
What is the SMILES notation for 9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one?
The canonical SMILES for 9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one is C=C(OC1CCC2(C)C(CCC3C4CCC5(CC)CC(=O)C(C(C)C)=C5C4CCC32)C1C)C1CC(C)C1C.
What is the InChIKey of 9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one?
The InChIKey is RSPDXXHFXMZNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O2/c1-9-36-17-14-25-26-10-12-29-23(6)32(38-24(7)28-18-21(4)22(28)5)15-16-35(29,8)30(26)13-11-27(25)34(36)33(20(2)3)31(37)19-36/h20-23,25-30,32H,7,9-19H2,1-6,8H3.
What are the key properties of 9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one?
9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one has a molecular weight of 520.84 g/mol, XLogP of 9.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-3a-ethyl-8,11a-dimethyl-1-propan-2-yl-3,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-2-one is sourced from PubChem (CID 142285463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).