(1R,2S,5S,6R,15R)-18-amino-12-(furan-2-yl)-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

C35H49N3O3 — CID 71065979

IUPAC(1R,2S,5S,6R,15R)-18-amino-12-(furan-2-yl)-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
SMILESCC1(C)CC2C3=C(c4ccco4)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/C35H49N3O3/c1-31(2)16-21-19(22(17-31)30(39)40)10-12-35(7)27(21)20(24-9-8-14-41-24)15-26-33(5)18-23-28(37-38-29(23)36)32(3,4)25(33)11-13-34(26,35)6/h8-9,14,19,21-22,25-26H,10-13,15-18H2,1-7H3,(H,39,40)(H3,36,37,38)/t19-,21?,22+,25?,26?,33-,34+,35+/m0/s1
InChIKeyFVMCWMFBMLGVDU-RNNLKIOFSA-N
MW559.80 g/mol
LogP7.87
Rot. Bonds2

About (1R,2S,5S,6R,15R)-18-amino-12-(furan-2-yl)-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,15R)-18-amino-12-(furan-2-yl)-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 71065979) has the molecular formula C35H49N3O3 and a molecular weight of 559.80 g/mol. Its IUPAC name is (1R,2S,5S,6R,15R)-18-amino-12-(furan-2-yl)-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,15R)-18-amino-12-(furan-2-yl)-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 CID71065979
Molecular FormulaC35H49N3O3
Molecular Weight559.80 g/mol
Exact Mass559.38
IUPAC Name(1R,2S,5S,6R,15R)-18-amino-12-(furan-2-yl)-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
SMILESCC1(C)CC2C3=C(c4ccco4)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/C35H49N3O3/c1-31(2)16-21-19(22(17-31)30(39)40)10-12-35(7)27(21)20(24-9-8-14-41-24)15-26-33(5)18-23-28(37-38-29(23)36)32(3,4)25(33)11-13-34(26,35)6/h8-9,14,19,21-22,25-26H,10-13,15-18H2,1-7H3,(H,39,40)(H3,36,37,38)/t19-,21?,22+,25?,26?,33-,34+,35+/m0/s1
InChIKeyFVMCWMFBMLGVDU-RNNLKIOFSA-N
XLogP7.87
TPSA105.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S,6R,15R)-18-amino-12-(furan-2-yl)-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,15R)-18-amino-12-(furan-2-yl)-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,15R)-18-amino-12-(furan-2-yl)-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 71065979) is (1R,2S,5S,6R,15R)-18-amino-12-(furan-2-yl)-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,15R)-18-amino-12-(furan-2-yl)-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,15R)-18-amino-12-(furan-2-yl)-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 CC1(C)CC2C3=C(c4ccco4)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-12-(furan-2-yl)-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 FVMCWMFBMLGVDU-RNNLKIOFSA-N. The full InChI is InChI=1S/C35H49N3O3/c1-31(2)16-21-19(22(17-31)30(39)40)10-12-35(7)27(21)20(24-9-8-14-41-24)15-26-33(5)18-23-28(37-38-29(23)36)32(3,4)25(33)11-13-34(26,35)6/h8-9,14,19,21-22,25-26H,10-13,15-18H2,1-7H3,(H,39,40)(H3,36,37,38)/t19-,21?,22+,25?,26?,33-,34+,35+/m0/s1.
What are the key properties of (1R,2S,5S,6R,15R)-18-amino-12-(furan-2-yl)-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,15R)-18-amino-12-(furan-2-yl)-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 559.80 g/mol, XLogP of 7.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,15R)-18-amino-12-(furan-2-yl)-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 71065979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).