(1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid

C33H51N3O2 — CID 171346570

IUPAC(1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(CCN)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C33H51N3O2/c1-28(2)12-14-33(27(37)38)15-13-31(6)22(23(33)19-28)8-9-25-30(5)18-21-20-36(17-16-34)35-26(21)29(3,4)24(30)10-11-32(25,31)7/h8,20,23-25H,9-19,34H2,1-7H3,(H,37,38)/t23-,24-,25+,30-,31+,32+,33-/m0/s1
InChIKeyDGHGMDHXNILOHS-CEJXBKOESA-N
MW521.79 g/mol
LogP6.74
Rot. Bonds3

About (1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid

(1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid (PubChem CID 171346570) has the molecular formula C33H51N3O2 and a molecular weight of 521.79 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid
PubChem CID171346570
Molecular FormulaC33H51N3O2
Molecular Weight521.79 g/mol
Exact Mass521.40
IUPAC Name(1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(CCN)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C33H51N3O2/c1-28(2)12-14-33(27(37)38)15-13-31(6)22(23(33)19-28)8-9-25-30(5)18-21-20-36(17-16-34)35-26(21)29(3,4)24(30)10-11-32(25,31)7/h8,20,23-25H,9-19,34H2,1-7H3,(H,37,38)/t23-,24-,25+,30-,31+,32+,33-/m0/s1
InChIKeyDGHGMDHXNILOHS-CEJXBKOESA-N
XLogP6.74
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid with MolForge

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Related Compounds

(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 45482885
bis((1R,2S,5S,15R)-18-amino-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-5-carboxylic acid);methane
CID 158665005
(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid
CID 131846611
(1R,2S,5S,10S,14R,15R,23S)-N-benzyl-19-(4-chlorophenyl)sulfonyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxamide
CID 86267909
(4aR,6aS,6aS,6bR,8aS,10S,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956510
(4aS,6aR,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956516
(4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 98233492
(4aS,6aR,6aR,6bR,8aS,10R,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956511
(4aS,6aR,6bS,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 166045615
(4aS,6aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 142319364
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 90800664
2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(2-pyrrolidin-1-ylethylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 123366907

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid?
The IUPAC name of (1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid (CID 171346570) is (1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid?
The canonical SMILES for (1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(CCN)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid?
The InChIKey is DGHGMDHXNILOHS-CEJXBKOESA-N. The full InChI is InChI=1S/C33H51N3O2/c1-28(2)12-14-33(27(37)38)15-13-31(6)22(23(33)19-28)8-9-25-30(5)18-21-20-36(17-16-34)35-26(21)29(3,4)24(30)10-11-32(25,31)7/h8,20,23-25H,9-19,34H2,1-7H3,(H,37,38)/t23-,24-,25+,30-,31+,32+,33-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid?
(1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid has a molecular weight of 521.79 g/mol, XLogP of 6.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid is sourced from PubChem (CID 171346570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).