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

C44H73O4+ — CID 123855884

IUPAC1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate
SMILES[CH2+]C(C)C1CCC2C(CCC3C(C)(COC(=O)CCC(=O)OCC4(C)CCCC5(C)C6CCC(C(C)C)CC6CCC45)CCCC23C)C1
InChIInChI=1S/C44H73O4/c1-29(2)31-11-15-35-33(25-31)13-17-37-41(5,21-9-23-43(35,37)7)27-47-39(45)19-20-40(46)48-28-42(6)22-10-24-44(8)36-16-12-32(30(3)4)26-34(36)14-18-38(42)44/h29-38H,1,9-28H2,2-8H3/q+1
InChIKeyXZYDWTGYWVJAHY-UHFFFAOYSA-N
MW666.06 g/mol
LogP11.26
Rot. Bonds9

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

1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate (PubChem CID 123855884) has the molecular formula C44H73O4+ and a molecular weight of 666.06 g/mol. Its IUPAC name is 1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate
PubChem CID123855884
Molecular FormulaC44H73O4+
Molecular Weight666.06 g/mol
Exact Mass665.55
IUPAC Name1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate
SMILES[CH2+]C(C)C1CCC2C(CCC3C(C)(COC(=O)CCC(=O)OCC4(C)CCCC5(C)C6CCC(C(C)C)CC6CCC45)CCCC23C)C1
InChIInChI=1S/C44H73O4/c1-29(2)31-11-15-35-33(25-31)13-17-37-41(5,21-9-23-43(35,37)7)27-47-39(45)19-20-40(46)48-28-42(6)22-10-24-44(8)36-16-12-32(30(3)4)26-34(36)14-18-38(42)44/h29-38H,1,9-28H2,2-8H3/q+1
InChIKeyXZYDWTGYWVJAHY-UHFFFAOYSA-N
XLogP11.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.06
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate with MolForge

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Related Compounds

4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
CID 90168023
(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
[(1R,4aR,4bS,7R,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol
CID 76966698
[(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine
CID 92969815
2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid
CID 101142110
1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one
CID 148692172
methyl (1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 134442674
methyl (1R,4aR,4bS,7R,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 21116461
1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid
CID 69118399
octadecyl N-[[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]methyl]carbamate
CID 139891642
(2'R,4bR)-2',4b-dimethyl-2-propan-2-ylspiro[1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-8,1'-cyclopropane]
CID 143481590
1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]nonadecylcarbamic acid
CID 69118602

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate?
The IUPAC name of 1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate (CID 123855884) is 1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate.
What is the SMILES notation for 1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate?
The canonical SMILES for 1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate is [CH2+]C(C)C1CCC2C(CCC3C(C)(COC(=O)CCC(=O)OCC4(C)CCCC5(C)C6CCC(C(C)C)CC6CCC45)CCCC23C)C1.
What is the InChIKey of 1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate?
The InChIKey is XZYDWTGYWVJAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H73O4/c1-29(2)31-11-15-35-33(25-31)13-17-37-41(5,21-9-23-43(35,37)7)27-47-39(45)19-20-40(46)48-28-42(6)22-10-24-44(8)36-16-12-32(30(3)4)26-34(36)14-18-38(42)44/h29-38H,1,9-28H2,2-8H3/q+1.
What are the key properties of 1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate?
1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate has a molecular weight of 666.06 g/mol, XLogP of 11.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate is sourced from PubChem (CID 123855884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).