(3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone

C33H58N4O8 — CID 91617625

IUPAC(3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)OC1=O
InChIInChI=1S/C33H58N4O8/c1-16(2)14-22-32(42)44-26(20(9)10)30(40)36-25(19(7)8)31(41)37(13)23(15-17(3)4)33(43)45-27(21(11)12)29(39)35-24(18(5)6)28(38)34-22/h16-27H,14-15H2,1-13H3,(H,34,38)(H,35,39)(H,36,40)/t22-,23+,24-,25+,26-,27-/m0/s1
InChIKeyVDFMWZBFYMHHDB-HPVGXKMSSA-N
MW638.85 g/mol
LogP2.82
Rot. Bonds8

About (3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone

(3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 91617625) has the molecular formula C33H58N4O8 and a molecular weight of 638.85 g/mol. Its IUPAC name is (3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID91617625
Molecular FormulaC33H58N4O8
Molecular Weight638.85 g/mol
Exact Mass638.43
IUPAC Name(3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)OC1=O
InChIInChI=1S/C33H58N4O8/c1-16(2)14-22-32(42)44-26(20(9)10)30(40)36-25(19(7)8)31(41)37(13)23(15-17(3)4)33(43)45-27(21(11)12)29(39)35-24(18(5)6)28(38)34-22/h16-27H,14-15H2,1-13H3,(H,34,38)(H,35,39)(H,36,40)/t22-,23+,24-,25+,26-,27-/m0/s1
InChIKeyVDFMWZBFYMHHDB-HPVGXKMSSA-N
XLogP2.82
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.85
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone (CID 91617625) is (3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone is CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)OC1=O.
What is the InChIKey of (3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is VDFMWZBFYMHHDB-HPVGXKMSSA-N. The full InChI is InChI=1S/C33H58N4O8/c1-16(2)14-22-32(42)44-26(20(9)10)30(40)36-25(19(7)8)31(41)37(13)23(15-17(3)4)33(43)45-27(21(11)12)29(39)35-24(18(5)6)28(38)34-22/h16-27H,14-15H2,1-13H3,(H,34,38)(H,35,39)(H,36,40)/t22-,23+,24-,25+,26-,27-/m0/s1.
What are the key properties of (3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone?
(3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 638.85 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,12S,15S,18S)-4-methyl-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 91617625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).