(3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C28H41NO4 — CID 140986733

About (3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 140986733) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is (3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 140986733
• Molecular Formula: C28H41NO4
• Molecular Weight: 455.64 g/mol
• Exact Mass: 455.30
• IUPAC Name: (3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCOc4ccc([N+](=O)[O-])cc4)CC[C@@H]32)C1
• InChI: InChI=1S/C28H41NO4/c1-26(30)15-16-28(3)20(18-26)4-10-23-24-11-5-19(27(24,2)14-12-25(23)28)13-17-33-22-8-6-21(7-9-22)29(31)32/h6-9,19-20,23-25,30H,4-5,10-18H2,1-3H3/t19-,20+,23+,24+,25+,26-,27-,28+/m1/s1
• InChIKey: AMJACKFJZFFTJY-SLWGCRLHSA-N
• XLogP: 6.77
• TPSA: 72.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.64
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 140986733) is (3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CCOc4ccc([N+](=O)[O-])cc4)CC[C@@H]32)C1.

What is the InChIKey of (3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is AMJACKFJZFFTJY-SLWGCRLHSA-N. The full InChI is InChI=1S/C28H41NO4/c1-26(30)15-16-28(3)20(18-26)4-10-23-24-11-5-19(27(24,2)14-12-25(23)28)13-17-33-22-8-6-21(7-9-22)29(31)32/h6-9,19-20,23-25,30H,4-5,10-18H2,1-3H3/t19-,20+,23+,24+,25+,26-,27-,28+/m1/s1.

What are the key properties of (3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

(3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 455.64 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 140986733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).