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

C39H67N7O7 — CID 155228536

IUPAC(6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-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)NCCO[C@H](CC2CC3(CCC3)C2)[C@@H](C)C(=O)N1C
InChIInChI=1S/C39H67N7O7/c1-4-10-31-36(49)45-33(26-11-7-5-6-8-12-26)37(50)43-29(22-40)35(48)44-30(23-53-28-18-27(41)19-28)34(47)42-15-16-52-32(24(2)38(51)46(31)3)17-25-20-39(21-25)13-9-14-39/h24-33H,4-23,40-41H2,1-3H3,(H,42,47)(H,43,50)(H,44,48)(H,45,49)/t24-,27?,28?,29+,30+,31+,32-,33+/m1/s1
InChIKeyHLRVZYOZTSOBFP-QVPSTRFKSA-N
MW746.01 g/mol
LogP1.62
Rot. Bonds9

About (6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

(6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (PubChem CID 155228536) has the molecular formula C39H67N7O7 and a molecular weight of 746.01 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

Molecular Properties

Compound Name(6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
PubChem CID155228536
Molecular FormulaC39H67N7O7
Molecular Weight746.01 g/mol
Exact Mass745.51
IUPAC Name(6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-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)NCCO[C@H](CC2CC3(CCC3)C2)[C@@H](C)C(=O)N1C
InChIInChI=1S/C39H67N7O7/c1-4-10-31-36(49)45-33(26-11-7-5-6-8-12-26)37(50)43-29(22-40)35(48)44-30(23-53-28-18-27(41)19-28)34(47)42-15-16-52-32(24(2)38(51)46(31)3)17-25-20-39(21-25)13-9-14-39/h24-33H,4-23,40-41H2,1-3H3,(H,42,47)(H,43,50)(H,44,48)(H,45,49)/t24-,27?,28?,29+,30+,31+,32-,33+/m1/s1
InChIKeyHLRVZYOZTSOBFP-QVPSTRFKSA-N
XLogP1.62
TPSA207.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.01
LogP ≤ 51.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-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 (6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
The IUPAC name of (6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 155228536) is (6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.
What is the SMILES notation for (6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
The canonical SMILES for (6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-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)NCCO[C@H](CC2CC3(CCC3)C2)[C@@H](C)C(=O)N1C.
What is the InChIKey of (6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
The InChIKey is HLRVZYOZTSOBFP-QVPSTRFKSA-N. The full InChI is InChI=1S/C39H67N7O7/c1-4-10-31-36(49)45-33(26-11-7-5-6-8-12-26)37(50)43-29(22-40)35(48)44-30(23-53-28-18-27(41)19-28)34(47)42-15-16-52-32(24(2)38(51)46(31)3)17-25-20-39(21-25)13-9-14-39/h24-33H,4-23,40-41H2,1-3H3,(H,42,47)(H,43,50)(H,44,48)(H,45,49)/t24-,27?,28?,29+,30+,31+,32-,33+/m1/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
(6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone has a molecular weight of 746.01 g/mol, XLogP of 1.62, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S,15S,18R,19R)-6-[(3-aminocyclobutyl)oxymethyl]-9-(aminomethyl)-12-cycloheptyl-16,18-dimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is sourced from PubChem (CID 155228536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).