(2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol

C30H51NO3 — CID 71623400

About (2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol

(2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol (PubChem CID 71623400) has the molecular formula C30H51NO3 and a molecular weight of 473.74 g/mol. Its IUPAC name is (2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol.

Molecular Properties

• Compound Name: (2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol
• PubChem CID: 71623400
• Molecular Formula: C30H51NO3
• Molecular Weight: 473.74 g/mol
• Exact Mass: 473.39
• IUPAC Name: (2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol
• SMILES: CC1(C)OC1CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC/C(=N\O)C(C)(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C30H51NO3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31-33)10-9-19-20(11-16-28(19,29)6)30(8,32)18-14-24-26(3,4)34-24/h19-22,24,32-33H,9-18H2,1-8H3/b31-23+/t19-,20+,21+,22-,24?,27+,28-,29-,30+/m1/s1
• InChIKey: VOMXJEVNQVNVSV-DMLRMQNZSA-N
• XLogP: 7.21
• TPSA: 65.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.74
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol?

The IUPAC name of (2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol (CID 71623400) is (2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol.

What is the SMILES notation for (2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol?

The canonical SMILES for (2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol is CC1(C)OC1CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC/C(=N\O)C(C)(C)[C@@H]3CC[C@]12C.

What is the InChIKey of (2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol?

The InChIKey is VOMXJEVNQVNVSV-DMLRMQNZSA-N. The full InChI is InChI=1S/C30H51NO3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31-33)10-9-19-20(11-16-28(19,29)6)30(8,32)18-14-24-26(3,4)34-24/h19-22,24,32-33H,9-18H2,1-8H3/b31-23+/t19-,20+,21+,22-,24?,27+,28-,29-,30+/m1/s1.

What are the key properties of (2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol?

(2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol has a molecular weight of 473.74 g/mol, XLogP of 7.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(3,3-dimethyloxiran-2-yl)-2-[(3E,5R,8R,9R,10R,13R,14R,17S)-3-hydroxyimino-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butan-2-ol is sourced from PubChem (CID 71623400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).