(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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

C42H76N8O7 — CID 162647424

IUPAC(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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](COCCCNCCCN)C(=O)N[C@H](C)CO[C@H](CC2CC3(CCC3)C2)[C@@H](C)C(=O)N1C
InChIInChI=1S/C42H76N8O7/c1-5-13-34-39(53)49-36(31-14-8-6-7-9-15-31)40(54)47-32(25-44)37(51)48-33(27-56-21-12-20-45-19-11-18-43)38(52)46-28(2)26-57-35(29(3)41(55)50(34)4)22-30-23-42(24-30)16-10-17-42/h28-36,45H,5-27,43-44H2,1-4H3,(H,46,52)(H,47,54)(H,48,51)(H,49,53)/t28-,29-,32+,33+,34+,35-,36+/m1/s1
InChIKeyLFSZUOLBKCUUNC-RIDRWRORSA-N
MW805.12 g/mol
LogP1.85
Rot. Bonds15

About (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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

(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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 162647424) has the molecular formula C42H76N8O7 and a molecular weight of 805.12 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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 CID162647424
Molecular FormulaC42H76N8O7
Molecular Weight805.12 g/mol
Exact Mass804.58
IUPAC Name(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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](COCCCNCCCN)C(=O)N[C@H](C)CO[C@H](CC2CC3(CCC3)C2)[C@@H](C)C(=O)N1C
InChIInChI=1S/C42H76N8O7/c1-5-13-34-39(53)49-36(31-14-8-6-7-9-15-31)40(54)47-32(25-44)37(51)48-33(27-56-21-12-20-45-19-11-18-43)38(52)46-28(2)26-57-35(29(3)41(55)50(34)4)22-30-23-42(24-30)16-10-17-42/h28-36,45H,5-27,43-44H2,1-4H3,(H,46,52)(H,47,54)(H,48,51)(H,49,53)/t28-,29-,32+,33+,34+,35-,36+/m1/s1
InChIKeyLFSZUOLBKCUUNC-RIDRWRORSA-N
XLogP1.85
TPSA219.24 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.12
LogP ≤ 51.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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 (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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 (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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 162647424) is (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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 (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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 (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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](COCCCNCCCN)C(=O)N[C@H](C)CO[C@H](CC2CC3(CCC3)C2)[C@@H](C)C(=O)N1C.
What is the InChIKey of (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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 LFSZUOLBKCUUNC-RIDRWRORSA-N. The full InChI is InChI=1S/C42H76N8O7/c1-5-13-34-39(53)49-36(31-14-8-6-7-9-15-31)40(54)47-32(25-44)37(51)48-33(27-56-21-12-20-45-19-11-18-43)38(52)46-28(2)26-57-35(29(3)41(55)50(34)4)22-30-23-42(24-30)16-10-17-42/h28-36,45H,5-27,43-44H2,1-4H3,(H,46,52)(H,47,54)(H,48,51)(H,49,53)/t28-,29-,32+,33+,34+,35-,36+/m1/s1.
What are the key properties of (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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?
(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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 805.12 g/mol, XLogP of 1.85, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[3-(3-aminopropylamino)propoxymethyl]-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 162647424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).