(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

C40H59N5O3 — CID 71065922

IUPAC(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
SMILESCC1(C)CC2C3=C(c4coc(CN5CCNCC5)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)O)C1
InChIInChI=1S/C40H59N5O3/c1-36(2)18-27-25(28(19-36)35(46)47)8-10-40(7)32(27)26(23-16-24(48-22-23)21-45-14-12-42-13-15-45)17-31-38(5)20-29-33(43-44-34(29)41)37(3,4)30(38)9-11-39(31,40)6/h16,22,25,27-28,30-31,42H,8-15,17-21H2,1-7H3,(H,46,47)(H3,41,43,44)/t25-,27?,28+,30?,31?,38-,39+,40+/m0/s1
InChIKeyWMXSKLHHMLSNDU-RQHKEOLMSA-N
MW657.94 g/mol
LogP7.27
Rot. Bonds4

About (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-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,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-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 71065922) has the molecular formula C40H59N5O3 and a molecular weight of 657.94 g/mol. Its IUPAC name is (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-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,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
PubChem CID71065922
Molecular FormulaC40H59N5O3
Molecular Weight657.94 g/mol
Exact Mass657.46
IUPAC Name(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
SMILESCC1(C)CC2C3=C(c4coc(CN5CCNCC5)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)O)C1
InChIInChI=1S/C40H59N5O3/c1-36(2)18-27-25(28(19-36)35(46)47)8-10-40(7)32(27)26(23-16-24(48-22-23)21-45-14-12-42-13-15-45)17-31-38(5)20-29-33(43-44-34(29)41)37(3,4)30(38)9-11-39(31,40)6/h16,22,25,27-28,30-31,42H,8-15,17-21H2,1-7H3,(H,46,47)(H3,41,43,44)/t25-,27?,28+,30?,31?,38-,39+,40+/m0/s1
InChIKeyWMXSKLHHMLSNDU-RQHKEOLMSA-N
XLogP7.27
TPSA120.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.94
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-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,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-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,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (CID 71065922) is (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-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,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-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,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is CC1(C)CC2C3=C(c4coc(CN5CCNCC5)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)O)C1.
What is the InChIKey of (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-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 WMXSKLHHMLSNDU-RQHKEOLMSA-N. The full InChI is InChI=1S/C40H59N5O3/c1-36(2)18-27-25(28(19-36)35(46)47)8-10-40(7)32(27)26(23-16-24(48-22-23)21-45-14-12-42-13-15-45)17-31-38(5)20-29-33(43-44-34(29)41)37(3,4)30(38)9-11-39(31,40)6/h16,22,25,27-28,30-31,42H,8-15,17-21H2,1-7H3,(H,46,47)(H3,41,43,44)/t25-,27?,28+,30?,31?,38-,39+,40+/m0/s1.
What are the key properties of (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-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,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-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 657.94 g/mol, XLogP of 7.27, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[5-(piperazin-1-ylmethyl)furan-3-yl]-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 71065922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).