5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole

C30H38N4O — CID 25171552

About 5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole

5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole (PubChem CID 25171552) has the molecular formula C30H38N4O and a molecular weight of 470.66 g/mol. Its IUPAC name is 5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole.

Molecular Properties

• Compound Name: 5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole
• PubChem CID: 25171552
• Molecular Formula: C30H38N4O
• Molecular Weight: 470.66 g/mol
• Exact Mass: 470.30
• IUPAC Name: 5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole
• SMILES: CCc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Cc3nnn(C)n3)CC[C@@H]12
• InChI: InChI=1S/C30H38N4O/c1-4-21-16-26-22(17-28(21)35-19-20-8-6-5-7-9-20)10-12-25-24(26)14-15-30(2)23(11-13-27(25)30)18-29-31-33-34(3)32-29/h5-9,16-17,23-25,27H,4,10-15,18-19H2,1-3H3/t23-,24+,25-,27+,30-/m1/s1
• InChIKey: BRWVETHRJYWTRV-XUCYNPHFSA-N
• XLogP: 6.07
• TPSA: 52.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.66
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole?

The IUPAC name of 5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole (CID 25171552) is 5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole.

What is the SMILES notation for 5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole?

The canonical SMILES for 5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole is CCc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](Cc3nnn(C)n3)CC[C@@H]12.

What is the InChIKey of 5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole?

The InChIKey is BRWVETHRJYWTRV-XUCYNPHFSA-N. The full InChI is InChI=1S/C30H38N4O/c1-4-21-16-26-22(17-28(21)35-19-20-8-6-5-7-9-20)10-12-25-24(26)14-15-30(2)23(11-13-27(25)30)18-29-31-33-34(3)32-29/h5-9,16-17,23-25,27H,4,10-15,18-19H2,1-3H3/t23-,24+,25-,27+,30-/m1/s1.

What are the key properties of 5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole?

5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole has a molecular weight of 470.66 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-2-methyltetrazole is sourced from PubChem (CID 25171552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).