(2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C34H51NO4 — CID 59935459

About (2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

(2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 59935459) has the molecular formula C34H51NO4 and a molecular weight of 537.79 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: (2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 59935459
• Molecular Formula: C34H51NO4
• Molecular Weight: 537.79 g/mol
• Exact Mass: 537.38
• IUPAC Name: (2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CC1CC2C[C@H](C)CCC2(C)C2C[C@H](C)C3(C)C(C(C)CCC(=O)OCc4ccccc4[N+](=O)[O-])CCC3C12
• InChI: InChI=1S/C34H51NO4/c1-21-15-16-33(5)26(17-21)18-23(3)32-28-13-12-27(34(28,6)24(4)19-29(32)33)22(2)11-14-31(36)39-20-25-9-7-8-10-30(25)35(37)38/h7-10,21-24,26-29,32H,11-20H2,1-6H3/t21-,22?,23?,24+,26?,27?,28?,29?,32?,33?,34?/m1/s1
• InChIKey: XVOSAXIMPCWSAK-TUPCEMMMSA-N
• XLogP: 8.84
• TPSA: 69.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.79
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
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 (2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of (2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 59935459) is (2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for (2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for (2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CC1CC2C[C@H](C)CCC2(C)C2C[C@H](C)C3(C)C(C(C)CCC(=O)OCc4ccccc4[N+](=O)[O-])CCC3C12.

What is the InChIKey of (2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is XVOSAXIMPCWSAK-TUPCEMMMSA-N. The full InChI is InChI=1S/C34H51NO4/c1-21-15-16-33(5)26(17-21)18-23(3)32-28-13-12-27(34(28,6)24(4)19-29(32)33)22(2)11-14-31(36)39-20-25-9-7-8-10-30(25)35(37)38/h7-10,21-24,26-29,32H,11-20H2,1-6H3/t21-,22?,23?,24+,26?,27?,28?,29?,32?,33?,34?/m1/s1.

What are the key properties of (2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

(2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 537.79 g/mol, XLogP of 8.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-nitrophenyl)methyl 4-[(3R,7R,12S)-3,7,10,12,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 59935459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).