(3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol

C30H51NO5 — CID 129103415

About (3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol

(3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol (PubChem CID 129103415) has the molecular formula C30H51NO5 and a molecular weight of 505.74 g/mol. Its IUPAC name is (3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol.

Molecular Properties

• Compound Name: (3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
• PubChem CID: 129103415
• Molecular Formula: C30H51NO5
• Molecular Weight: 505.74 g/mol
• Exact Mass: 505.38
• IUPAC Name: (3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
• SMILES: C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H]([N+](=O)[O-])C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
• InChI: InChI=1S/C30H51NO5/c1-18(9-14-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-13-23(31(35)36)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-25,32-34H,9,11-17H2,1-8H3/t18-,19?,21?,22?,23+,24-,25-,28+,29-,30+/m1/s1
• InChIKey: HCLDBDFOUQXQJL-DWZBLDNRSA-N
• XLogP: 5.76
• TPSA: 103.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.74
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol?

The IUPAC name of (3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol (CID 129103415) is (3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol.

What is the SMILES notation for (3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol?

The canonical SMILES for (3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol is C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H]([N+](=O)[O-])C4(C)C)[C@]3(C)[C@H](O)C[C@]12C.

What is the InChIKey of (3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol?

The InChIKey is HCLDBDFOUQXQJL-DWZBLDNRSA-N. The full InChI is InChI=1S/C30H51NO5/c1-18(9-14-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-13-23(31(35)36)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-25,32-34H,9,11-17H2,1-8H3/t18-,19?,21?,22?,23+,24-,25-,28+,29-,30+/m1/s1.

What are the key properties of (3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol?

(3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol has a molecular weight of 505.74 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-nitro-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol is sourced from PubChem (CID 129103415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).