methyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C45H64O4S — CID 67472075

IUPACmethyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCCCCOC(=O)C1(C)CCCC2(C)c3cc(Sc4cc5c(cc4C(C)C)CCC4C(C)(C(=O)OC)CCCC54C)c(C(C)C)cc3CCC12
InChIInChI=1S/C45H64O4S/c1-11-12-23-49-41(47)45(9)22-14-20-43(7)35-27-37(33(29(4)5)25-31(35)16-18-39(43)45)50-36-26-34-30(24-32(36)28(2)3)15-17-38-42(34,6)19-13-21-44(38,8)40(46)48-10/h24-29,38-39H,11-23H2,1-10H3
InChIKeyLQXHXXCAVXYIMK-UHFFFAOYSA-N
MW701.07 g/mol
LogP11.62
Rot. Bonds9

About methyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 67472075) has the molecular formula C45H64O4S and a molecular weight of 701.07 g/mol. Its IUPAC name is methyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID67472075
Molecular FormulaC45H64O4S
Molecular Weight701.07 g/mol
Exact Mass700.45
IUPAC Namemethyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCCCCOC(=O)C1(C)CCCC2(C)c3cc(Sc4cc5c(cc4C(C)C)CCC4C(C)(C(=O)OC)CCCC54C)c(C(C)C)cc3CCC12
InChIInChI=1S/C45H64O4S/c1-11-12-23-49-41(47)45(9)22-14-20-43(7)35-27-37(33(29(4)5)25-31(35)16-18-39(43)45)50-36-26-34-30(24-32(36)28(2)3)15-17-38-42(34,6)19-13-21-44(38,8)40(46)48-10/h24-29,38-39H,11-23H2,1-10H3
InChIKeyLQXHXXCAVXYIMK-UHFFFAOYSA-N
XLogP11.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.07
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 67472075) is methyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is CCCCOC(=O)C1(C)CCCC2(C)c3cc(Sc4cc5c(cc4C(C)C)CCC4C(C)(C(=O)OC)CCCC54C)c(C(C)C)cc3CCC12.
What is the InChIKey of methyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is LQXHXXCAVXYIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64O4S/c1-11-12-23-49-41(47)45(9)22-14-20-43(7)35-27-37(33(29(4)5)25-31(35)16-18-39(43)45)50-36-26-34-30(24-32(36)28(2)3)15-17-38-42(34,6)19-13-21-44(38,8)40(46)48-10/h24-29,38-39H,11-23H2,1-10H3.
What are the key properties of methyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 701.07 g/mol, XLogP of 11.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(8-butoxycarbonyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)sulfanyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 67472075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).