(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

C33H53NO5 — CID 130396825

About (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one (PubChem CID 130396825) has the molecular formula C33H53NO5 and a molecular weight of 543.79 g/mol. Its IUPAC name is (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one.

Molecular Properties

• Compound Name: (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
• PubChem CID: 130396825
• Molecular Formula: C33H53NO5
• Molecular Weight: 543.79 g/mol
• Exact Mass: 543.39
• IUPAC Name: (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
• SMILES: CC(O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(CC[N+](=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C33H53NO5/c1-20(2)27-23(36)19-33(17-18-34(37)38)16-15-31(7)22(28(27)33)9-10-25-30(6)13-12-26(39-21(3)35)29(4,5)24(30)11-14-32(25,31)8/h20-22,24-26,35H,9-19H2,1-8H3/t21?,22-,24+,25-,26+,30+,31-,32-,33-/m1/s1
• InChIKey: XVVJPELKQVTUMQ-MTGCTOHQSA-N
• XLogP: 7.36
• TPSA: 89.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.79
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The IUPAC name of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one (CID 130396825) is (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one.

What is the SMILES notation for (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The canonical SMILES for (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one is CC(O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(CC[N+](=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The InChIKey is XVVJPELKQVTUMQ-MTGCTOHQSA-N. The full InChI is InChI=1S/C33H53NO5/c1-20(2)27-23(36)19-33(17-18-34(37)38)16-15-31(7)22(28(27)33)9-10-25-30(6)13-12-26(39-21(3)35)29(4,5)24(30)11-14-32(25,31)8/h20-22,24-26,35H,9-19H2,1-8H3/t21?,22-,24+,25-,26+,30+,31-,32-,33-/m1/s1.

What are the key properties of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one has a molecular weight of 543.79 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-(1-hydroxyethoxy)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethyl)-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one is sourced from PubChem (CID 130396825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).