7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

C42H62O2 — CID 162950405

IUPAC7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESCOc1c(-c2cc3c(c(C(C)C)c2OC)CCC2C(C)(C)CCCC32C)cc2c(c1C(C)C)CCC1C(C)(C)CCCC21C
InChIInChI=1S/C42H62O2/c1-25(2)35-27-15-17-33-39(5,6)19-13-21-41(33,9)31(27)23-29(37(35)43-11)30-24-32-28(36(26(3)4)38(30)44-12)16-18-34-40(7,8)20-14-22-42(32,34)10/h23-26,33-34H,13-22H2,1-12H3
InChIKeyFXEUKFYQJXLGJO-UHFFFAOYSA-N
MW598.96 g/mol
LogP11.68
Rot. Bonds5

About 7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene (PubChem CID 162950405) has the molecular formula C42H62O2 and a molecular weight of 598.96 g/mol. Its IUPAC name is 7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene.

Molecular Properties

Compound Name7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
PubChem CID162950405
Molecular FormulaC42H62O2
Molecular Weight598.96 g/mol
Exact Mass598.47
IUPAC Name7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESCOc1c(-c2cc3c(c(C(C)C)c2OC)CCC2C(C)(C)CCCC32C)cc2c(c1C(C)C)CCC1C(C)(C)CCCC21C
InChIInChI=1S/C42H62O2/c1-25(2)35-27-15-17-33-39(5,6)19-13-21-41(33,9)31(27)23-29(37(35)43-11)30-24-32-28(36(26(3)4)38(30)44-12)16-18-34-40(7,8)20-14-22-42(32,34)10/h23-26,33-34H,13-22H2,1-12H3
InChIKeyFXEUKFYQJXLGJO-UHFFFAOYSA-N
XLogP11.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.96
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The IUPAC name of 7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene (CID 162950405) is 7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene.
What is the SMILES notation for 7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The canonical SMILES for 7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene is COc1c(-c2cc3c(c(C(C)C)c2OC)CCC2C(C)(C)CCCC32C)cc2c(c1C(C)C)CCC1C(C)(C)CCCC21C.
What is the InChIKey of 7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The InChIKey is FXEUKFYQJXLGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O2/c1-25(2)35-27-15-17-33-39(5,6)19-13-21-41(33,9)31(27)23-29(37(35)43-11)30-24-32-28(36(26(3)4)38(30)44-12)16-18-34-40(7,8)20-14-22-42(32,34)10/h23-26,33-34H,13-22H2,1-12H3.
What are the key properties of 7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene has a molecular weight of 598.96 g/mol, XLogP of 11.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene is sourced from PubChem (CID 162950405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).