[(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate

C33H41Cl2NO8 — CID 86581085

About [(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate

[(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate (PubChem CID 86581085) has the molecular formula C33H41Cl2NO8 and a molecular weight of 650.60 g/mol. Its IUPAC name is [(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate.

Molecular Properties

• Compound Name: [(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate
• PubChem CID: 86581085
• Molecular Formula: C33H41Cl2NO8
• Molecular Weight: 650.60 g/mol
• Exact Mass: 649.22
• IUPAC Name: [(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate
• SMILES: C=C1C(=O)C23C(CCC1[C@H]2OC(=O)c1ccc(N(CCCl)CCCl)cc1)C12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O
• InChI: InChI=1S/C33H41Cl2NO8/c1-18-22-9-10-23-31-17-42-33(41,27(39)25(31)30(3,4)12-11-24(31)43-19(2)37)32(23,26(18)38)28(22)44-29(40)20-5-7-21(8-6-20)36(15-13-34)16-14-35/h5-8,22-25,27-28,39,41H,1,9-17H2,2-4H3/t22?,23?,24-,25+,27-,28+,31?,32?,33-/m0/s1
• InChIKey: ZOWSEUAKSJUFHV-VSWWXISPSA-N
• XLogP: 4.10
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate?

The IUPAC name of [(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate (CID 86581085) is [(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate.

What is the SMILES notation for [(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate?

The canonical SMILES for [(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate is C=C1C(=O)C23C(CCC1[C@H]2OC(=O)c1ccc(N(CCCl)CCCl)cc1)C12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O.

What is the InChIKey of [(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate?

The InChIKey is ZOWSEUAKSJUFHV-VSWWXISPSA-N. The full InChI is InChI=1S/C33H41Cl2NO8/c1-18-22-9-10-23-31-17-42-33(41,27(39)25(31)30(3,4)12-11-24(31)43-19(2)37)32(23,26(18)38)28(22)44-29(40)20-5-7-21(8-6-20)36(15-13-34)16-14-35/h5-8,22-25,27-28,39,41H,1,9-17H2,2-4H3/t22?,23?,24-,25+,27-,28+,31?,32?,33-/m0/s1.

What are the key properties of [(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate?

[(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate has a molecular weight of 650.60 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate is sourced from PubChem (CID 86581085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).