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

C42H62O2 — CID 162950406

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

(4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene (PubChem CID 162950406) has the molecular formula C42H62O2 and a molecular weight of 598.96 g/mol. Its IUPAC name is (4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene.

Molecular Properties

• Compound Name: (4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
• PubChem CID: 162950406
• Molecular Formula: C42H62O2
• Molecular Weight: 598.96 g/mol
• Exact Mass: 598.47
• IUPAC Name: (4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
• SMILES: COc1c(-c2cc3c(c(C(C)C)c2OC)CC[C@H]2C(C)(C)CCC[C@]32C)cc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C
• InChI: 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/t33-,34-,41+,42+/m0/s1
• InChIKey: FXEUKFYQJXLGJO-LFHSECSMSA-N
• XLogP: 11.68
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.96
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?

The IUPAC name of (4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene (CID 162950406) is (4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene.

What is the SMILES notation for (4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?

The canonical SMILES for (4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene is COc1c(-c2cc3c(c(C(C)C)c2OC)CC[C@H]2C(C)(C)CCC[C@]32C)cc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C.

What is the InChIKey of (4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?

The InChIKey is FXEUKFYQJXLGJO-LFHSECSMSA-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/t33-,34-,41+,42+/m0/s1.

What are the key properties of (4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?

(4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-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 (4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene is sourced from PubChem (CID 162950406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).