(7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran

C30H50O2 — CID 71105843

About (7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran

(7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran (PubChem CID 71105843) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran.

Molecular Properties

• Compound Name: (7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran
• PubChem CID: 71105843
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: (7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran
• SMILES: COC[C@@H](C)CCC1=C(C)C2C(CCC3C4CC[C@@H]5C[C@@H](C)CC[C@]5(C)C4CC[C@@]32C)O1
• InChI: InChI=1S/C30H50O2/c1-19-13-15-29(4)22(17-19)8-9-23-24-10-12-27-28(30(24,5)16-14-25(23)29)21(3)26(32-27)11-7-20(2)18-31-6/h19-20,22-25,27-28H,7-18H2,1-6H3/t19-,20-,22+,23?,24?,25?,27?,28?,29-,30-/m0/s1
• InChIKey: VUEDROUOEYGJFC-YNCVHVKGSA-N
• XLogP: 8.02
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran?

The IUPAC name of (7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran (CID 71105843) is (7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran.

What is the SMILES notation for (7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran?

The canonical SMILES for (7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran is COC[C@@H](C)CCC1=C(C)C2C(CCC3C4CC[C@@H]5C[C@@H](C)CC[C@]5(C)C4CC[C@@]32C)O1.

What is the InChIKey of (7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran?

The InChIKey is VUEDROUOEYGJFC-YNCVHVKGSA-N. The full InChI is InChI=1S/C30H50O2/c1-19-13-15-29(4)22(17-19)8-9-23-24-10-12-27-28(30(24,5)16-14-25(23)29)21(3)26(32-27)11-7-20(2)18-31-6/h19-20,22-25,27-28H,7-18H2,1-6H3/t19-,20-,22+,23?,24?,25?,27?,28?,29-,30-/m0/s1.

What are the key properties of (7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran?

(7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran has a molecular weight of 442.73 g/mol, XLogP of 8.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7aR,9S,11aS,13aS)-2-[(3S)-4-methoxy-3-methylbutyl]-1,9,11a,13a-tetramethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][1]benzofuran is sourced from PubChem (CID 71105843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).