(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-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

C40H58N4O3 — CID 71065923

IUPAC(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-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(c4ccoc4CN4CCCC4)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/C40H58N4O3/c1-36(2)19-26-23(27(20-36)35(45)46)10-13-40(7)32(26)25(24-12-17-47-29(24)22-44-15-8-9-16-44)18-31-38(5)21-28-33(42-43-34(28)41)37(3,4)30(38)11-14-39(31,40)6/h12,17,23,26-27,30-31H,8-11,13-16,18-22H2,1-7H3,(H,45,46)(H3,41,42,43)/t23-,26?,27+,30?,31?,38-,39+,40+/m0/s1
InChIKeyCBROIVGIDXJENP-KFDMXWTDSA-N
MW642.93 g/mol
LogP8.46
Rot. Bonds4

About (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-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-[2-(pyrrolidin-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 71065923) has the molecular formula C40H58N4O3 and a molecular weight of 642.93 g/mol. Its IUPAC name is (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-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-[2-(pyrrolidin-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 CID71065923
Molecular FormulaC40H58N4O3
Molecular Weight642.93 g/mol
Exact Mass642.45
IUPAC Name(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-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(c4ccoc4CN4CCCC4)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/C40H58N4O3/c1-36(2)19-26-23(27(20-36)35(45)46)10-13-40(7)32(26)25(24-12-17-47-29(24)22-44-15-8-9-16-44)18-31-38(5)21-28-33(42-43-34(28)41)37(3,4)30(38)11-14-39(31,40)6/h12,17,23,26-27,30-31H,8-11,13-16,18-22H2,1-7H3,(H,45,46)(H3,41,42,43)/t23-,26?,27+,30?,31?,38-,39+,40+/m0/s1
InChIKeyCBROIVGIDXJENP-KFDMXWTDSA-N
XLogP8.46
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 58.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-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-[2-(pyrrolidin-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-[2-(pyrrolidin-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 71065923) is (1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-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-[2-(pyrrolidin-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-[2-(pyrrolidin-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(c4ccoc4CN4CCCC4)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-[2-(pyrrolidin-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 CBROIVGIDXJENP-KFDMXWTDSA-N. The full InChI is InChI=1S/C40H58N4O3/c1-36(2)19-26-23(27(20-36)35(45)46)10-13-40(7)32(26)25(24-12-17-47-29(24)22-44-15-8-9-16-44)18-31-38(5)21-28-33(42-43-34(28)41)37(3,4)30(38)11-14-39(31,40)6/h12,17,23,26-27,30-31H,8-11,13-16,18-22H2,1-7H3,(H,45,46)(H3,41,42,43)/t23-,26?,27+,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-[2-(pyrrolidin-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-[2-(pyrrolidin-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 642.93 g/mol, XLogP of 8.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-[2-(pyrrolidin-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 71065923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).