(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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

C41H61N5O3 — CID 71065992

IUPAC(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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
SMILESCN1CCN(Cc2occc2C2=C3C4CC(C)(C)C[C@@H](C(=O)O)C4CCC3(C)C3(C)CCC4C(C)(C)c5[nH]nc(N)c5CC4(C)C3C2)CC1
InChIInChI=1S/C41H61N5O3/c1-37(2)20-27-24(28(21-37)36(47)48)9-12-41(7)33(27)26(25-11-18-49-30(25)23-46-16-14-45(8)15-17-46)19-32-39(5)22-29-34(43-44-35(29)42)38(3,4)31(39)10-13-40(32,41)6/h11,18,24,27-28,31-32H,9-10,12-17,19-23H2,1-8H3,(H,47,48)(H3,42,43,44)/t24?,27?,28-,31?,32?,39?,40?,41?/m1/s1
InChIKeyHSOVWYLMUJEXPT-PROQUSOOSA-N
MW671.97 g/mol
LogP7.62
Rot. Bonds4

About (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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

(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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 71065992) has the molecular formula C41H61N5O3 and a molecular weight of 671.97 g/mol. Its IUPAC name is (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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 CID71065992
Molecular FormulaC41H61N5O3
Molecular Weight671.97 g/mol
Exact Mass671.48
IUPAC Name(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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
SMILESCN1CCN(Cc2occc2C2=C3C4CC(C)(C)C[C@@H](C(=O)O)C4CCC3(C)C3(C)CCC4C(C)(C)c5[nH]nc(N)c5CC4(C)C3C2)CC1
InChIInChI=1S/C41H61N5O3/c1-37(2)20-27-24(28(21-37)36(47)48)9-12-41(7)33(27)26(25-11-18-49-30(25)23-46-16-14-45(8)15-17-46)19-32-39(5)22-29-34(43-44-35(29)42)38(3,4)31(39)10-13-40(32,41)6/h11,18,24,27-28,31-32H,9-10,12-17,19-23H2,1-8H3,(H,47,48)(H3,42,43,44)/t24?,27?,28-,31?,32?,39?,40?,41?/m1/s1
InChIKeyHSOVWYLMUJEXPT-PROQUSOOSA-N
XLogP7.62
TPSA111.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.97
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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 (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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 (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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 71065992) is (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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 (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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 (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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 CN1CCN(Cc2occc2C2=C3C4CC(C)(C)C[C@@H](C(=O)O)C4CCC3(C)C3(C)CCC4C(C)(C)c5[nH]nc(N)c5CC4(C)C3C2)CC1.
What is the InChIKey of (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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 HSOVWYLMUJEXPT-PROQUSOOSA-N. The full InChI is InChI=1S/C41H61N5O3/c1-37(2)20-27-24(28(21-37)36(47)48)9-12-41(7)33(27)26(25-11-18-49-30(25)23-46-16-14-45(8)15-17-46)19-32-39(5)22-29-34(43-44-35(29)42)38(3,4)31(39)10-13-40(32,41)6/h11,18,24,27-28,31-32H,9-10,12-17,19-23H2,1-8H3,(H,47,48)(H3,42,43,44)/t24?,27?,28-,31?,32?,39?,40?,41?/m1/s1.
What are the key properties of (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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?
(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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 671.97 g/mol, XLogP of 7.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-[(4-methylpiperazin-1-yl)methyl]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 71065992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).