(E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one

C31H38N2O4 — CID 46934881

About (E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one

(E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one (PubChem CID 46934881) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is (E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one
• PubChem CID: 46934881
• Molecular Formula: C31H38N2O4
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.28
• IUPAC Name: (E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one
• SMILES: CCCCCC(=O)/C=C/c1cc2c(n1C)[C@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@@H](C4)[C@]3(O)C2
• InChI: InChI=1S/C31H38N2O4/c1-3-4-5-6-23(34)11-10-22-15-21-17-31(36)25-16-20-9-12-24(35)28-26(20)30(31,29(37-28)27(21)32(22)2)13-14-33(25)18-19-7-8-19/h9-12,15,19,25,29,35-36H,3-8,13-14,16-18H2,1-2H3/b11-10+/t25-,29+,30-,31+/m0/s1
• InChIKey: IDIQHUHLWUXDIK-FVEVRLFUSA-N
• XLogP: 4.59
• TPSA: 74.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one?

The IUPAC name of (E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one (CID 46934881) is (E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one.

What is the SMILES notation for (E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one?

The canonical SMILES for (E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one is CCCCCC(=O)/C=C/c1cc2c(n1C)[C@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@@H](C4)[C@]3(O)C2.

What is the InChIKey of (E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one?

The InChIKey is IDIQHUHLWUXDIK-FVEVRLFUSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-3-4-5-6-23(34)11-10-22-15-21-17-31(36)25-16-20-9-12-24(35)28-26(20)30(31,29(37-28)27(21)32(22)2)13-14-33(25)18-19-7-8-19/h9-12,15,19,25,29,35-36H,3-8,13-14,16-18H2,1-2H3/b11-10+/t25-,29+,30-,31+/m0/s1.

What are the key properties of (E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one?

(E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one has a molecular weight of 502.66 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(1S,2S,9S,17S)-18-(cyclopropylmethyl)-2,12-dihydroxy-7-methyl-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-6-yl]oct-1-en-3-one is sourced from PubChem (CID 46934881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).