[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate

C30H35ClO6 — CID 67938169

About [2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate

[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate (PubChem CID 67938169) has the molecular formula C30H35ClO6 and a molecular weight of 527.06 g/mol. Its IUPAC name is [2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate.

Molecular Properties

• Compound Name: [2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate
• PubChem CID: 67938169
• Molecular Formula: C30H35ClO6
• Molecular Weight: 527.06 g/mol
• Exact Mass: 526.21
• IUPAC Name: [2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate
• SMILES: CC1=CC(=O)C=C2CC[C@@H]3[C@H](C(O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)COC(=O)c3cccc(CCl)c3)[C@@]12C
• InChI: InChI=1S/C30H35ClO6/c1-17-11-21(32)13-20-7-8-22-23-9-10-30(36,28(23,2)14-24(33)26(22)29(17,20)3)25(34)16-37-27(35)19-6-4-5-18(12-19)15-31/h4-6,11-13,22-24,26,33,36H,7-10,14-16H2,1-3H3/t22-,23-,24?,26+,28-,29-,30-/m0/s1
• InChIKey: NFNQJBVZNCJMGC-GTWTVDDCSA-N
• XLogP: 4.55
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.06
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate?

The IUPAC name of [2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate (CID 67938169) is [2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate.

What is the SMILES notation for [2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate?

The canonical SMILES for [2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate is CC1=CC(=O)C=C2CC[C@@H]3[C@H](C(O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)COC(=O)c3cccc(CCl)c3)[C@@]12C.

What is the InChIKey of [2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate?

The InChIKey is NFNQJBVZNCJMGC-GTWTVDDCSA-N. The full InChI is InChI=1S/C30H35ClO6/c1-17-11-21(32)13-20-7-8-22-23-9-10-30(36,28(23,2)14-24(33)26(22)29(17,20)3)25(34)16-37-27(35)19-6-4-5-18(12-19)15-31/h4-6,11-13,22-24,26,33,36H,7-10,14-16H2,1-3H3/t22-,23-,24?,26+,28-,29-,30-/m0/s1.

What are the key properties of [2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate?

[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate has a molecular weight of 527.06 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(chloromethyl)benzoate is sourced from PubChem (CID 67938169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).