(3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

C41H71N7O7 — CID 155121184

IUPAC(3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
SMILESCCC[C@H]1C(=O)N[C@@H](C2CCCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H](COC2CC(N)C2)C(=O)N[C@H](C)CO[C@H](CC2C[C@H]3CC[C@@H](C2)C3)[C@@H](C)C(=O)N1C
InChIInChI=1S/C41H71N7O7/c1-5-10-34-39(51)47-36(29-11-8-6-7-9-12-29)40(52)45-32(21-42)37(49)46-33(23-54-31-19-30(43)20-31)38(50)44-24(2)22-55-35(25(3)41(53)48(34)4)18-28-16-26-13-14-27(15-26)17-28/h24-36H,5-23,42-43H2,1-4H3,(H,44,50)(H,45,52)(H,46,49)(H,47,51)/t24-,25-,26-,27+,28?,30?,31?,32+,33+,34+,35-,36+/m1/s1
InChIKeyQHBJOMWQWJHHJZ-MXBOJCRASA-N
MW774.06 g/mol
LogP2.26
Rot. Bonds9

About (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

(3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (PubChem CID 155121184) has the molecular formula C41H71N7O7 and a molecular weight of 774.06 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

Molecular Properties

Compound Name(3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
PubChem CID155121184
Molecular FormulaC41H71N7O7
Molecular Weight774.06 g/mol
Exact Mass773.54
IUPAC Name(3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
SMILESCCC[C@H]1C(=O)N[C@@H](C2CCCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H](COC2CC(N)C2)C(=O)N[C@H](C)CO[C@H](CC2C[C@H]3CC[C@@H](C2)C3)[C@@H](C)C(=O)N1C
InChIInChI=1S/C41H71N7O7/c1-5-10-34-39(51)47-36(29-11-8-6-7-9-12-29)40(52)45-32(21-42)37(49)46-33(23-54-31-19-30(43)20-31)38(50)44-24(2)22-55-35(25(3)41(53)48(34)4)18-28-16-26-13-14-27(15-26)17-28/h24-36H,5-23,42-43H2,1-4H3,(H,44,50)(H,45,52)(H,46,49)(H,47,51)/t24-,25-,26-,27+,28?,30?,31?,32+,33+,34+,35-,36+/m1/s1
InChIKeyQHBJOMWQWJHHJZ-MXBOJCRASA-N
XLogP2.26
TPSA207.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.06
LogP ≤ 52.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
The IUPAC name of (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 155121184) is (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.
What is the SMILES notation for (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
The canonical SMILES for (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is CCC[C@H]1C(=O)N[C@@H](C2CCCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H](COC2CC(N)C2)C(=O)N[C@H](C)CO[C@H](CC2C[C@H]3CC[C@@H](C2)C3)[C@@H](C)C(=O)N1C.
What is the InChIKey of (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
The InChIKey is QHBJOMWQWJHHJZ-MXBOJCRASA-N. The full InChI is InChI=1S/C41H71N7O7/c1-5-10-34-39(51)47-36(29-11-8-6-7-9-12-29)40(52)45-32(21-42)37(49)46-33(23-54-31-19-30(43)20-31)38(50)44-24(2)22-55-35(25(3)41(53)48(34)4)18-28-16-26-13-14-27(15-26)17-28/h24-36H,5-23,42-43H2,1-4H3,(H,44,50)(H,45,52)(H,46,49)(H,47,51)/t24-,25-,26-,27+,28?,30?,31?,32+,33+,34+,35-,36+/m1/s1.
What are the key properties of (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
(3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone has a molecular weight of 774.06 g/mol, XLogP of 2.26, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is sourced from PubChem (CID 155121184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).