(3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

C40H69N7O7 — CID 155228383

IUPAC(3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
SMILESCCC[C@H]1C(=O)N[C@@H](C2CCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H](COC2CC(N)C2)C(=O)N[C@H](C)CO[C@H](CC2CC3(CC(C)C3)C2)[C@@H](C)C(=O)N1C
InChIInChI=1S/C40H69N7O7/c1-6-10-32-37(50)46-34(27-11-8-7-9-12-27)38(51)44-30(20-41)35(48)45-31(22-53-29-14-28(42)15-29)36(49)43-24(3)21-54-33(25(4)39(52)47(32)5)13-26-18-40(19-26)16-23(2)17-40/h23-34H,6-22,41-42H2,1-5H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/t23?,24-,25-,26?,28?,29?,30+,31+,32+,33-,34+,40?/m1/s1
InChIKeyVZULABVOOBXGBJ-PADOTZAESA-N
MW760.03 g/mol
LogP1.87
Rot. Bonds9

About (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-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)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (PubChem CID 155228383) has the molecular formula C40H69N7O7 and a molecular weight of 760.03 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-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)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
PubChem CID155228383
Molecular FormulaC40H69N7O7
Molecular Weight760.03 g/mol
Exact Mass759.53
IUPAC Name(3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
SMILESCCC[C@H]1C(=O)N[C@@H](C2CCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H](COC2CC(N)C2)C(=O)N[C@H](C)CO[C@H](CC2CC3(CC(C)C3)C2)[C@@H](C)C(=O)N1C
InChIInChI=1S/C40H69N7O7/c1-6-10-32-37(50)46-34(27-11-8-7-9-12-27)38(51)44-30(20-41)35(48)45-31(22-53-29-14-28(42)15-29)36(49)43-24(3)21-54-33(25(4)39(52)47(32)5)13-26-18-40(19-26)16-23(2)17-40/h23-34H,6-22,41-42H2,1-5H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/t23?,24-,25-,26?,28?,29?,30+,31+,32+,33-,34+,40?/m1/s1
InChIKeyVZULABVOOBXGBJ-PADOTZAESA-N
XLogP1.87
TPSA207.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.03
LogP ≤ 51.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-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)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-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)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 155228383) is (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-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)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-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)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-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](C2CCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H](COC2CC(N)C2)C(=O)N[C@H](C)CO[C@H](CC2CC3(CC(C)C3)C2)[C@@H](C)C(=O)N1C.
What is the InChIKey of (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
The InChIKey is VZULABVOOBXGBJ-PADOTZAESA-N. The full InChI is InChI=1S/C40H69N7O7/c1-6-10-32-37(50)46-34(27-11-8-7-9-12-27)38(51)44-30(20-41)35(48)45-31(22-53-29-14-28(42)15-29)36(49)43-24(3)21-54-33(25(4)39(52)47(32)5)13-26-18-40(19-26)16-23(2)17-40/h23-34H,6-22,41-42H2,1-5H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/t23?,24-,25-,26?,28?,29?,30+,31+,32+,33-,34+,40?/m1/s1.
What are the key properties of (3R,6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-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)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone has a molecular weight of 760.03 g/mol, XLogP of 1.87, 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)-12-cyclohexyl-3,16,18-trimethyl-19-[(6-methylspiro[3.3]heptan-2-yl)methyl]-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is sourced from PubChem (CID 155228383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).