(3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C30H53N5O7 — CID 52951056

IUPAC(3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCC(C)C1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C30H53N5O7/c1-10-11-12-19(8)22-14-23(36)31-15-24(37)34-25(17(4)5)29(40)33-21(13-16(2)3)28(39)32-20(9)27(38)35-26(18(6)7)30(41)42-22/h16-22,25-26H,10-15H2,1-9H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t19?,20-,21+,22?,25-,26-/m0/s1
InChIKeyDSWZWPQYGALTJZ-WVHJPHLBSA-N
MW595.78 g/mol
LogP1.56
Rot. Bonds8

About (3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

(3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 52951056) has the molecular formula C30H53N5O7 and a molecular weight of 595.78 g/mol. Its IUPAC name is (3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID52951056
Molecular FormulaC30H53N5O7
Molecular Weight595.78 g/mol
Exact Mass595.39
IUPAC Name(3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCC(C)C1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C30H53N5O7/c1-10-11-12-19(8)22-14-23(36)31-15-24(37)34-25(17(4)5)29(40)33-21(13-16(2)3)28(39)32-20(9)27(38)35-26(18(6)7)30(41)42-22/h16-22,25-26H,10-15H2,1-9H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t19?,20-,21+,22?,25-,26-/m0/s1
InChIKeyDSWZWPQYGALTJZ-WVHJPHLBSA-N
XLogP1.56
TPSA171.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.78
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 52951056) is (3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCC(C)C1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of (3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is DSWZWPQYGALTJZ-WVHJPHLBSA-N. The full InChI is InChI=1S/C30H53N5O7/c1-10-11-12-19(8)22-14-23(36)31-15-24(37)34-25(17(4)5)29(40)33-21(13-16(2)3)28(39)32-20(9)27(38)35-26(18(6)7)30(41)42-22/h16-22,25-26H,10-15H2,1-9H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t19?,20-,21+,22?,25-,26-/m0/s1.
What are the key properties of (3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
(3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 595.78 g/mol, XLogP of 1.56, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S)-19-hexan-2-yl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 52951056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).