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

C42H73N7O8 — CID 175833816

IUPAC(3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-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](CO[C@H]2CCO[C@@H](CN)C2)C(=O)N[C@@H](C)CO[C@H](CC2CC3(CCC3)C2)[C@@H](C)C(=O)N1C
InChIInChI=1S/C42H73N7O8/c1-5-11-34-39(52)48-36(29-12-8-6-7-9-13-29)40(53)46-32(23-44)37(50)47-33(25-56-30-14-17-55-31(19-30)22-43)38(51)45-26(2)24-57-35(27(3)41(54)49(34)4)18-28-20-42(21-28)15-10-16-42/h26-36H,5-25,43-44H2,1-4H3,(H,45,51)(H,46,53)(H,47,50)(H,48,52)/t26-,27+,30-,31+,32-,33-,34-,35+,36-/m0/s1
InChIKeyLCVBMTNHUZHFDI-OESSRJPZSA-N
MW804.09 g/mol
LogP2.03
Rot. Bonds10

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

(3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-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 175833816) has the molecular formula C42H73N7O8 and a molecular weight of 804.09 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-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(3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
PubChem CID175833816
Molecular FormulaC42H73N7O8
Molecular Weight804.09 g/mol
Exact Mass803.55
IUPAC Name(3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-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](CO[C@H]2CCO[C@@H](CN)C2)C(=O)N[C@@H](C)CO[C@H](CC2CC3(CCC3)C2)[C@@H](C)C(=O)N1C
InChIInChI=1S/C42H73N7O8/c1-5-11-34-39(52)48-36(29-12-8-6-7-9-13-29)40(53)46-32(23-44)37(50)47-33(25-56-30-14-17-55-31(19-30)22-43)38(51)45-26(2)24-57-35(27(3)41(54)49(34)4)18-28-20-42(21-28)15-10-16-42/h26-36H,5-25,43-44H2,1-4H3,(H,45,51)(H,46,53)(H,47,50)(H,48,52)/t26-,27+,30-,31+,32-,33-,34-,35+,36-/m0/s1
InChIKeyLCVBMTNHUZHFDI-OESSRJPZSA-N
XLogP2.03
TPSA216.44 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.09
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-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 (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-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 (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 175833816) is (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-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 (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-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 (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-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](CO[C@H]2CCO[C@@H](CN)C2)C(=O)N[C@@H](C)CO[C@H](CC2CC3(CCC3)C2)[C@@H](C)C(=O)N1C.
What is the InChIKey of (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-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 LCVBMTNHUZHFDI-OESSRJPZSA-N. The full InChI is InChI=1S/C42H73N7O8/c1-5-11-34-39(52)48-36(29-12-8-6-7-9-13-29)40(53)46-32(23-44)37(50)47-33(25-56-30-14-17-55-31(19-30)22-43)38(51)45-26(2)24-57-35(27(3)41(54)49(34)4)18-28-20-42(21-28)15-10-16-42/h26-36H,5-25,43-44H2,1-4H3,(H,45,51)(H,46,53)(H,47,50)(H,48,52)/t26-,27+,30-,31+,32-,33-,34-,35+,36-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-15-propyl-19-(spiro[3.3]heptan-2-ylmethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?
(3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-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 804.09 g/mol, XLogP of 2.03, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[(2R,4S)-2-(aminomethyl)oxan-4-yl]oxymethyl]-12-cycloheptyl-3,16,18-trimethyl-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 175833816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).