(1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one

C35H57N3O2 — CID 156598131

IUPAC(1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one
SMILESCN1CCN(C(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CCC(=O)NC(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)CC1
InChIInChI=1S/C35H57N3O2/c1-30(2)26-11-14-35(7)27(33(26,5)13-12-28(39)36-30)10-9-24-25-23-32(4,29(40)38-21-19-37(8)20-22-38)16-15-31(25,3)17-18-34(24,35)6/h9,25-27H,10-23H2,1-8H3,(H,36,39)/t25-,26-,27+,31+,32-,33-,34+,35+/m0/s1
InChIKeyIGFLNTZMXPMLEX-ZASFDQNZSA-N
MW551.86 g/mol
LogP6.43
Rot. Bonds1

About (1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one

(1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one (PubChem CID 156598131) has the molecular formula C35H57N3O2 and a molecular weight of 551.86 g/mol. Its IUPAC name is (1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one.

Molecular Properties

Compound Name(1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one
PubChem CID156598131
Molecular FormulaC35H57N3O2
Molecular Weight551.86 g/mol
Exact Mass551.45
IUPAC Name(1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one
SMILESCN1CCN(C(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CCC(=O)NC(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)CC1
InChIInChI=1S/C35H57N3O2/c1-30(2)26-11-14-35(7)27(33(26,5)13-12-28(39)36-30)10-9-24-25-23-32(4,29(40)38-21-19-37(8)20-22-38)16-15-31(25,3)17-18-34(24,35)6/h9,25-27H,10-23H2,1-8H3,(H,36,39)/t25-,26-,27+,31+,32-,33-,34+,35+/m0/s1
InChIKeyIGFLNTZMXPMLEX-ZASFDQNZSA-N
XLogP6.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.86
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one?
The IUPAC name of (1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one (CID 156598131) is (1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one.
What is the SMILES notation for (1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one?
The canonical SMILES for (1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one is CN1CCN(C(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CCC(=O)NC(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)CC1.
What is the InChIKey of (1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one?
The InChIKey is IGFLNTZMXPMLEX-ZASFDQNZSA-N. The full InChI is InChI=1S/C35H57N3O2/c1-30(2)26-11-14-35(7)27(33(26,5)13-12-28(39)36-30)10-9-24-25-23-32(4,29(40)38-21-19-37(8)20-22-38)16-15-31(25,3)17-18-34(24,35)6/h9,25-27H,10-23H2,1-8H3,(H,36,39)/t25-,26-,27+,31+,32-,33-,34+,35+/m0/s1.
What are the key properties of (1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one?
(1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one has a molecular weight of 551.86 g/mol, XLogP of 6.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,8S,10R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-8-(4-methylpiperazine-1-carbonyl)-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-18-one is sourced from PubChem (CID 156598131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).