(1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene

C29H39NO2 — CID 89193336

About (1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene

(1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene (PubChem CID 89193336) has the molecular formula C29H39NO2 and a molecular weight of 433.64 g/mol. Its IUPAC name is (1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene.

Molecular Properties

• Compound Name: (1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene
• PubChem CID: 89193336
• Molecular Formula: C29H39NO2
• Molecular Weight: 433.64 g/mol
• Exact Mass: 433.30
• IUPAC Name: (1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene
• SMILES: C=C(C)/C=C1/C2CC[C@H]3Cc4c([nH]c5ccccc45)[C@]3(C)[C@@]2(C)CC[C@]1(OC)OC(C)C
• InChI: InChI=1S/C29H39NO2/c1-18(2)16-24-23-13-12-20-17-22-21-10-8-9-11-25(21)30-26(22)28(20,6)27(23,5)14-15-29(24,31-7)32-19(3)4/h8-11,16,19-20,23,30H,1,12-15,17H2,2-7H3/b24-16-/t20-,23?,27-,28+,29-/m0/s1
• InChIKey: UWBCNTXSUKLKAL-CPHVDCMGSA-N
• XLogP: 7.08
• TPSA: 34.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.64
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene?

The IUPAC name of (1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene (CID 89193336) is (1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene.

What is the SMILES notation for (1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene?

The canonical SMILES for (1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene is C=C(C)/C=C1/C2CC[C@H]3Cc4c([nH]c5ccccc45)[C@]3(C)[C@@]2(C)CC[C@]1(OC)OC(C)C.

What is the InChIKey of (1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene?

The InChIKey is UWBCNTXSUKLKAL-CPHVDCMGSA-N. The full InChI is InChI=1S/C29H39NO2/c1-18(2)16-24-23-13-12-20-17-22-21-10-8-9-11-25(21)30-26(22)28(20,6)27(23,5)14-15-29(24,31-7)32-19(3)4/h8-11,16,19-20,23,30H,1,12-15,17H2,2-7H3/b24-16-/t20-,23?,27-,28+,29-/m0/s1.

What are the key properties of (1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene?

(1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene has a molecular weight of 433.64 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,12S,16Z,17S,20S)-17-methoxy-1,20-dimethyl-16-(2-methylprop-2-enylidene)-17-propan-2-yloxy-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene is sourced from PubChem (CID 89193336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).