2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane

C30H49ClO2 — CID 170107755

About 2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane

2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane (PubChem CID 170107755) has the molecular formula C30H49ClO2 and a molecular weight of 477.17 g/mol. Its IUPAC name is 2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane.

Molecular Properties

• Compound Name: 2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane
• PubChem CID: 170107755
• Molecular Formula: C30H49ClO2
• Molecular Weight: 477.17 g/mol
• Exact Mass: 476.34
• IUPAC Name: 2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane
• SMILES: CC(C)CCC[C@@H](C)[C@H]1C=CC2C3CCC4CC(OC5OC5CCl)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C30H49ClO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-28-27(18-31)33-28)13-15-29(21,4)26(23)14-16-30(24,25)5/h11-12,19-28H,6-10,13-18H2,1-5H3/t20-,21?,22?,23?,24-,25?,26?,27?,28?,29+,30-/m1/s1
• InChIKey: HUZLXQNZSKLKHP-RUZQEZFWSA-N
• XLogP: 8.23
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.17
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane?

The IUPAC name of 2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane (CID 170107755) is 2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane.

What is the SMILES notation for 2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane?

The canonical SMILES for 2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane is CC(C)CCC[C@@H](C)[C@H]1C=CC2C3CCC4CC(OC5OC5CCl)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane?

The InChIKey is HUZLXQNZSKLKHP-RUZQEZFWSA-N. The full InChI is InChI=1S/C30H49ClO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-28-27(18-31)33-28)13-15-29(21,4)26(23)14-16-30(24,25)5/h11-12,19-28H,6-10,13-18H2,1-5H3/t20-,21?,22?,23?,24-,25?,26?,27?,28?,29+,30-/m1/s1.

What are the key properties of 2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane?

2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane has a molecular weight of 477.17 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane is sourced from PubChem (CID 170107755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).