(16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C34H53NO2 — CID 142157435

About (16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 142157435) has the molecular formula C34H53NO2 and a molecular weight of 507.80 g/mol. Its IUPAC name is (16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 142157435
• Molecular Formula: C34H53NO2
• Molecular Weight: 507.80 g/mol
• Exact Mass: 507.41
• IUPAC Name: (16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=C(C)CCCCCCCN/C(=C/CC)[C@H]1[C@H](C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
• InChI: InChI=1S/C34H53NO2/c1-7-13-29(35-19-12-10-8-9-11-14-23(2)3)31-24(4)20-28-27-16-15-25-21-26(36)17-18-33(25,5)32(27)30(37)22-34(28,31)6/h13,17-18,21,24,27-28,30-32,35,37H,2,7-12,14-16,19-20,22H2,1,3-6H3/b29-13+/t24-,27?,28?,30?,31-,32?,33?,34?/m1/s1
• InChIKey: FAVUFIQMIMDMST-XLSALWQMSA-N
• XLogP: 7.93
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.80
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 142157435) is (16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C=C(C)CCCCCCCN/C(=C/CC)[C@H]1[C@H](C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C.

What is the InChIKey of (16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is FAVUFIQMIMDMST-XLSALWQMSA-N. The full InChI is InChI=1S/C34H53NO2/c1-7-13-29(35-19-12-10-8-9-11-14-23(2)3)31-24(4)20-28-27-16-15-25-21-26(36)17-18-33(25,5)32(27)30(37)22-34(28,31)6/h13,17-18,21,24,27-28,30-32,35,37H,2,7-12,14-16,19-20,22H2,1,3-6H3/b29-13+/t24-,27?,28?,30?,31-,32?,33?,34?/m1/s1.

What are the key properties of (16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

(16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 507.80 g/mol, XLogP of 7.93, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (16R,17S)-11-hydroxy-10,13,16-trimethyl-17-[(E)-1-(8-methylnon-8-enylamino)but-1-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142157435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).