[2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

C43H64O5 — CID 70890963

IUPAC[2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCC(C)C1=CC2=CCC3C(C)(C(=O)OCC(CO)OC(=O)C4(C)CCCC5(C)C6CCC(C(C)C)=CC6=CCC45)CCCC3(C)C2CC1
InChIInChI=1S/C43H64O5/c1-27(2)29-11-15-34-31(23-29)13-17-36-40(34,5)19-9-21-42(36,7)38(45)47-26-33(25-44)48-39(46)43(8)22-10-20-41(6)35-16-12-30(28(3)4)24-32(35)14-18-37(41)43/h13-14,23-24,27-28,33-37,44H,9-12,15-22,25-26H2,1-8H3
InChIKeyVKVMEIPFUWEUBF-UHFFFAOYSA-N
MW660.98 g/mol
LogP9.70
Rot. Bonds8

About [2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

[2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (PubChem CID 70890963) has the molecular formula C43H64O5 and a molecular weight of 660.98 g/mol. Its IUPAC name is [2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name[2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
PubChem CID70890963
Molecular FormulaC43H64O5
Molecular Weight660.98 g/mol
Exact Mass660.48
IUPAC Name[2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCC(C)C1=CC2=CCC3C(C)(C(=O)OCC(CO)OC(=O)C4(C)CCCC5(C)C6CCC(C(C)C)=CC6=CCC45)CCCC3(C)C2CC1
InChIInChI=1S/C43H64O5/c1-27(2)29-11-15-34-31(23-29)13-17-36-40(34,5)19-9-21-42(36,7)38(45)47-26-33(25-44)48-39(46)43(8)22-10-20-41(6)35-16-12-30(28(3)4)24-32(35)14-18-37(41)43/h13-14,23-24,27-28,33-37,44H,9-12,15-22,25-26H2,1-8H3
InChIKeyVKVMEIPFUWEUBF-UHFFFAOYSA-N
XLogP9.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.98
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The IUPAC name of [2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (CID 70890963) is [2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.
What is the SMILES notation for [2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The canonical SMILES for [2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is CC(C)C1=CC2=CCC3C(C)(C(=O)OCC(CO)OC(=O)C4(C)CCCC5(C)C6CCC(C(C)C)=CC6=CCC45)CCCC3(C)C2CC1.
What is the InChIKey of [2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The InChIKey is VKVMEIPFUWEUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O5/c1-27(2)29-11-15-34-31(23-29)13-17-36-40(34,5)19-9-21-42(36,7)38(45)47-26-33(25-44)48-39(46)43(8)22-10-20-41(6)35-16-12-30(28(3)4)24-32(35)14-18-37(41)43/h13-14,23-24,27-28,33-37,44H,9-12,15-22,25-26H2,1-8H3.
What are the key properties of [2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
[2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate has a molecular weight of 660.98 g/mol, XLogP of 9.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 70890963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).