(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

C58H98N6O18 — CID 177384799

IUPAC(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC1=O
InChIInChI=1S/C58H98N6O18/c1-26(2)22-38-56(74)77-39(23-27(3)4)47(65)59-36(20)54(72)81-45(33(15)16)51(69)63-43(31(11)12)58(76)79-41(25-29(7)8)49(67)61-37(21)55(73)82-46(34(17)18)52(70)64-42(30(9)10)57(75)78-40(24-28(5)6)48(66)60-35(19)53(71)80-44(32(13)14)50(68)62-38/h26-46H,22-25H2,1-21H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t35-,36-,37-,38+,39-,40-,41-,42+,43+,44+,45+,46+/m1/s1
InChIKeyWBFGNJRIJWDWDP-PSDVJQASSA-N
MW1167.45 g/mol
LogP3.90
Rot. Bonds13

About (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone (PubChem CID 177384799) has the molecular formula C58H98N6O18 and a molecular weight of 1167.45 g/mol. Its IUPAC name is (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone.

Molecular Properties

Compound Name(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
PubChem CID177384799
Molecular FormulaC58H98N6O18
Molecular Weight1167.45 g/mol
Exact Mass1166.69
IUPAC Name(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC1=O
InChIInChI=1S/C58H98N6O18/c1-26(2)22-38-56(74)77-39(23-27(3)4)47(65)59-36(20)54(72)81-45(33(15)16)51(69)63-43(31(11)12)58(76)79-41(25-29(7)8)49(67)61-37(21)55(73)82-46(34(17)18)52(70)64-42(30(9)10)57(75)78-40(24-28(5)6)48(66)60-35(19)53(71)80-44(32(13)14)50(68)62-38/h26-46H,22-25H2,1-21H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t35-,36-,37-,38+,39-,40-,41-,42+,43+,44+,45+,46+/m1/s1
InChIKeyWBFGNJRIJWDWDP-PSDVJQASSA-N
XLogP3.90
TPSA332.40 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.45
LogP ≤ 53.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?
The IUPAC name of (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone (CID 177384799) is (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone.
What is the SMILES notation for (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?
The canonical SMILES for (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone is CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC1=O.
What is the InChIKey of (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?
The InChIKey is WBFGNJRIJWDWDP-PSDVJQASSA-N. The full InChI is InChI=1S/C58H98N6O18/c1-26(2)22-38-56(74)77-39(23-27(3)4)47(65)59-36(20)54(72)81-45(33(15)16)51(69)63-43(31(11)12)58(76)79-41(25-29(7)8)49(67)61-37(21)55(73)82-46(34(17)18)52(70)64-42(30(9)10)57(75)78-40(24-28(5)6)48(66)60-35(19)53(71)80-44(32(13)14)50(68)62-38/h26-46H,22-25H2,1-21H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t35-,36-,37-,38+,39-,40-,41-,42+,43+,44+,45+,46+/m1/s1.
What are the key properties of (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone has a molecular weight of 1167.45 g/mol, XLogP of 3.90, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,9,18,30-tetrakis(2-methylpropyl)-12,21,24,33,36-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone is sourced from PubChem (CID 177384799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).