(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate

C42H78O2 — CID 22287846

IUPAC(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1(C)CCCC2(C)C3CCC(C(C)C)CC3CCC12
InChIInChI=1S/C42H78O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-40(43)44-34-41(4)31-25-32-42(5)38-29-27-36(35(2)3)33-37(38)28-30-39(41)42/h35-39H,6-34H2,1-5H3
InChIKeyXFTTZBXOUVNRTP-UHFFFAOYSA-N
MW615.08 g/mol
LogP13.65
Rot. Bonds23

About (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate

(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate (PubChem CID 22287846) has the molecular formula C42H78O2 and a molecular weight of 615.08 g/mol. Its IUPAC name is (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate.

Molecular Properties

Compound Name(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate
PubChem CID22287846
Molecular FormulaC42H78O2
Molecular Weight615.08 g/mol
Exact Mass614.60
IUPAC Name(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1(C)CCCC2(C)C3CCC(C(C)C)CC3CCC12
InChIInChI=1S/C42H78O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-40(43)44-34-41(4)31-25-32-42(5)38-29-27-36(35(2)3)33-37(38)28-30-39(41)42/h35-39H,6-34H2,1-5H3
InChIKeyXFTTZBXOUVNRTP-UHFFFAOYSA-N
XLogP13.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.08
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate?
The IUPAC name of (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate (CID 22287846) is (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate.
What is the SMILES notation for (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate?
The canonical SMILES for (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1(C)CCCC2(C)C3CCC(C(C)C)CC3CCC12.
What is the InChIKey of (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate?
The InChIKey is XFTTZBXOUVNRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-40(43)44-34-41(4)31-25-32-42(5)38-29-27-36(35(2)3)33-37(38)28-30-39(41)42/h35-39H,6-34H2,1-5H3.
What are the key properties of (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate?
(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate has a molecular weight of 615.08 g/mol, XLogP of 13.65, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate is sourced from PubChem (CID 22287846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).