(6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol

C32H42O3 — CID 158058653

About (6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol

(6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol (PubChem CID 158058653) has the molecular formula C32H42O3 and a molecular weight of 474.69 g/mol. Its IUPAC name is (6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol.

Molecular Properties

• Compound Name: (6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol
• PubChem CID: 158058653
• Molecular Formula: C32H42O3
• Molecular Weight: 474.69 g/mol
• Exact Mass: 474.31
• IUPAC Name: (6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol
• SMILES: CCCC1Cc2cc(OCc3ccccc3)ccc2C2CC[C@@]3(C)C(C[C@H]4CC[C@H](O)C[C@]43O)C12
• InChI: InChI=1S/C32H42O3/c1-3-7-22-16-23-17-26(35-20-21-8-5-4-6-9-21)12-13-27(23)28-14-15-31(2)29(30(22)28)18-24-10-11-25(33)19-32(24,31)34/h4-6,8-9,12-13,17,22,24-25,28-30,33-34H,3,7,10-11,14-16,18-20H2,1-2H3/t22?,24-,25+,28?,29?,30?,31+,32+/m1/s1
• InChIKey: GPVURJMGRPDYKQ-HGORSDBPSA-N
• XLogP: 6.65
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.69
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol?

The IUPAC name of (6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol (CID 158058653) is (6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol.

What is the SMILES notation for (6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol?

The canonical SMILES for (6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol is CCCC1Cc2cc(OCc3ccccc3)ccc2C2CC[C@@]3(C)C(C[C@H]4CC[C@H](O)C[C@]43O)C12.

What is the InChIKey of (6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol?

The InChIKey is GPVURJMGRPDYKQ-HGORSDBPSA-N. The full InChI is InChI=1S/C32H42O3/c1-3-7-22-16-23-17-26(35-20-21-8-5-4-6-9-21)12-13-27(23)28-14-15-31(2)29(30(22)28)18-24-10-11-25(33)19-32(24,31)34/h4-6,8-9,12-13,17,22,24-25,28-30,33-34H,3,7,10-11,14-16,18-20H2,1-2H3/t22?,24-,25+,28?,29?,30?,31+,32+/m1/s1.

What are the key properties of (6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol?

(6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol has a molecular weight of 474.69 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol is sourced from PubChem (CID 158058653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).