1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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

C123H170O12S2 — CID 159974896

IUPAC1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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
SMILESCC(C)c1cc2c(cc1Sc1cc3c(cc1C(C)C)CCC1C(C)(C(=O)O)CCCC31C)C1(C)CCCC(C)(C(=O)O)C1CC2.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C.COC(=O)C1(C)CCCC2(C)c3cc(Sc4cc5c(cc4C(C)C)CCC4C(C)(C(=O)CO)CCCC54C)c(C(C)C)cc3CCC12.COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12
InChIInChI=1S/C42H58O4S.C40H54O4S.C21H30O2.C20H28O2/c1-25(2)29-20-27-12-14-35-39(5,16-10-18-41(35,7)37(44)24-43)31(27)22-33(29)47-34-23-32-28(21-30(34)26(3)4)13-15-36-40(32,6)17-11-19-42(36,8)38(45)46-9;1-23(2)27-19-25-11-13-33-37(5,15-9-17-39(33,7)35(41)42)29(25)21-31(27)45-32-22-30-26(20-28(32)24(3)4)12-14-34-38(30,6)16-10-18-40(34,8)36(43)44;1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5;1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h20-23,25-26,35-36,43H,10-19,24H2,1-9H3;19-24,33-34H,9-18H2,1-8H3,(H,41,42)(H,43,44);7,9,13-14,18H,6,8,10-12H2,1-5H3;6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)
InChIKeyOFAGHMYPSMLVFV-UHFFFAOYSA-N
MW1904.83 g/mol
LogP30.01
Rot. Bonds17

About 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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

1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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 159974896) has the molecular formula C123H170O12S2 and a molecular weight of 1904.83 g/mol. Its IUPAC name is 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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 Name1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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 CID159974896
Molecular FormulaC123H170O12S2
Molecular Weight1904.83 g/mol
Exact Mass1903.21
IUPAC Name1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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
SMILESCC(C)c1cc2c(cc1Sc1cc3c(cc1C(C)C)CCC1C(C)(C(=O)O)CCCC31C)C1(C)CCCC(C)(C(=O)O)C1CC2.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C.COC(=O)C1(C)CCCC2(C)c3cc(Sc4cc5c(cc4C(C)C)CCC4C(C)(C(=O)CO)CCCC54C)c(C(C)C)cc3CCC12.COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12
InChIInChI=1S/C42H58O4S.C40H54O4S.C21H30O2.C20H28O2/c1-25(2)29-20-27-12-14-35-39(5,16-10-18-41(35,7)37(44)24-43)31(27)22-33(29)47-34-23-32-28(21-30(34)26(3)4)13-15-36-40(32,6)17-11-19-42(36,8)38(45)46-9;1-23(2)27-19-25-11-13-33-37(5,15-9-17-39(33,7)35(41)42)29(25)21-31(27)45-32-22-30-26(20-28(32)24(3)4)12-14-34-38(30,6)16-10-18-40(34,8)36(43)44;1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5;1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h20-23,25-26,35-36,43H,10-19,24H2,1-9H3;19-24,33-34H,9-18H2,1-8H3,(H,41,42)(H,43,44);7,9,13-14,18H,6,8,10-12H2,1-5H3;6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)
InChIKeyOFAGHMYPSMLVFV-UHFFFAOYSA-N
XLogP30.01
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001904.83
LogP ≤ 530.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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 159974896) is 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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 CC(C)c1cc2c(cc1Sc1cc3c(cc1C(C)C)CCC1C(C)(C(=O)O)CCCC31C)C1(C)CCCC(C)(C(=O)O)C1CC2.CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C.COC(=O)C1(C)CCCC2(C)c3cc(Sc4cc5c(cc4C(C)C)CCC4C(C)(C(=O)CO)CCCC54C)c(C(C)C)cc3CCC12.COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12.
What is the InChIKey of 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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 OFAGHMYPSMLVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O4S.C40H54O4S.C21H30O2.C20H28O2/c1-25(2)29-20-27-12-14-35-39(5,16-10-18-41(35,7)37(44)24-43)31(27)22-33(29)47-34-23-32-28(21-30(34)26(3)4)13-15-36-40(32,6)17-11-19-42(36,8)38(45)46-9;1-23(2)27-19-25-11-13-33-37(5,15-9-17-39(33,7)35(41)42)29(25)21-31(27)45-32-22-30-26(20-28(32)24(3)4)12-14-34-38(30,6)16-10-18-40(34,8)36(43)44;1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5;1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h20-23,25-26,35-36,43H,10-19,24H2,1-9H3;19-24,33-34H,9-18H2,1-8H3,(H,41,42)(H,43,44);7,9,13-14,18H,6,8,10-12H2,1-5H3;6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22).
What are the key properties of 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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?
1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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 1904.83 g/mol, XLogP of 30.01, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;6-[(8-carboxy-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-carboxylic acid;methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 6-[[8-(2-hydroxyacetyl)-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 159974896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).