(1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

C33H51N3O2 — CID 71065878

IUPAC(1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
SMILESCCC1=C2[C@H]3CC(C)(C)C[C@@H](C(=O)O)[C@H]3CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)c4[nH]nc(N)c4C[C@]3(C)C2C1
InChIInChI=1S/C33H51N3O2/c1-9-18-14-24-31(6)17-22-26(35-36-27(22)34)30(4,5)23(31)11-13-32(24,7)33(8)12-10-19-20(25(18)33)15-29(2,3)16-21(19)28(37)38/h19-21,23-24H,9-17H2,1-8H3,(H,37,38)(H3,34,35,36)/t19-,20-,21+,23-,24?,31-,32+,33+/m0/s1
InChIKeyHQPLTMLARLNMQA-MROVQRMCSA-N
MW521.79 g/mol
LogP7.53
Rot. Bonds2

About (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

(1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (PubChem CID 71065878) has the molecular formula C33H51N3O2 and a molecular weight of 521.79 g/mol. Its IUPAC name is (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
PubChem CID71065878
Molecular FormulaC33H51N3O2
Molecular Weight521.79 g/mol
Exact Mass521.40
IUPAC Name(1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
SMILESCCC1=C2[C@H]3CC(C)(C)C[C@@H](C(=O)O)[C@H]3CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)c4[nH]nc(N)c4C[C@]3(C)C2C1
InChIInChI=1S/C33H51N3O2/c1-9-18-14-24-31(6)17-22-26(35-36-27(22)34)30(4,5)23(31)11-13-32(24,7)33(8)12-10-19-20(25(18)33)15-29(2,3)16-21(19)28(37)38/h19-21,23-24H,9-17H2,1-8H3,(H,37,38)(H3,34,35,36)/t19-,20-,21+,23-,24?,31-,32+,33+/m0/s1
InChIKeyHQPLTMLARLNMQA-MROVQRMCSA-N
XLogP7.53
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
The IUPAC name of (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (CID 71065878) is (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
The canonical SMILES for (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is CCC1=C2[C@H]3CC(C)(C)C[C@@H](C(=O)O)[C@H]3CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)c4[nH]nc(N)c4C[C@]3(C)C2C1.
What is the InChIKey of (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
The InChIKey is HQPLTMLARLNMQA-MROVQRMCSA-N. The full InChI is InChI=1S/C33H51N3O2/c1-9-18-14-24-31(6)17-22-26(35-36-27(22)34)30(4,5)23(31)11-13-32(24,7)33(8)12-10-19-20(25(18)33)15-29(2,3)16-21(19)28(37)38/h19-21,23-24H,9-17H2,1-8H3,(H,37,38)(H3,34,35,36)/t19-,20-,21+,23-,24?,31-,32+,33+/m0/s1.
What are the key properties of (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?
(1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid has a molecular weight of 521.79 g/mol, XLogP of 7.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is sourced from PubChem (CID 71065878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).