(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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

C61H96N6O19 — CID 122177538

IUPAC(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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]1OC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC1=O
InChIInChI=1S/C61H96N6O19/c1-28(2)24-42-53(72)65-46(32(9)10)58(77)82-37(18)51(70)63-49(35(15)16)61(80)86-44(26-30(5)6)55(74)67-47(33(11)12)59(78)83-38(19)52(71)64-48(34(13)14)60(79)85-43(25-29(3)4)54(73)66-45(31(7)8)57(76)81-36(17)50(69)62-41(56(75)84-42)27-39-20-22-40(68)23-21-39/h20-23,28-38,41-49,68H,24-27H2,1-19H3,(H,62,69)(H,63,70)(H,64,71)(H,65,72)(H,66,73)(H,67,74)/t36-,37-,38-,41-,42+,43+,44+,45+,46+,47+,48-,49-/m0/s1
InChIKeyBVCYCSUAOILFTE-MPJQKCQGSA-N
MW1217.46 g/mol
LogP3.81
Rot. Bonds13

About (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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

(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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 122177538) has the molecular formula C61H96N6O19 and a molecular weight of 1217.46 g/mol. Its IUPAC name is (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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 CID122177538
Molecular FormulaC61H96N6O19
Molecular Weight1217.46 g/mol
Exact Mass1216.67
IUPAC Name(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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]1OC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC1=O
InChIInChI=1S/C61H96N6O19/c1-28(2)24-42-53(72)65-46(32(9)10)58(77)82-37(18)51(70)63-49(35(15)16)61(80)86-44(26-30(5)6)55(74)67-47(33(11)12)59(78)83-38(19)52(71)64-48(34(13)14)60(79)85-43(25-29(3)4)54(73)66-45(31(7)8)57(76)81-36(17)50(69)62-41(56(75)84-42)27-39-20-22-40(68)23-21-39/h20-23,28-38,41-49,68H,24-27H2,1-19H3,(H,62,69)(H,63,70)(H,64,71)(H,65,72)(H,66,73)(H,67,74)/t36-,37-,38-,41-,42+,43+,44+,45+,46+,47+,48-,49-/m0/s1
InChIKeyBVCYCSUAOILFTE-MPJQKCQGSA-N
XLogP3.81
TPSA352.63 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.46
LogP ≤ 53.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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 (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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 122177538) is (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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 (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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 (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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]1OC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC1=O.
What is the InChIKey of (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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 BVCYCSUAOILFTE-MPJQKCQGSA-N. The full InChI is InChI=1S/C61H96N6O19/c1-28(2)24-42-53(72)65-46(32(9)10)58(77)82-37(18)51(70)63-49(35(15)16)61(80)86-44(26-30(5)6)55(74)67-47(33(11)12)59(78)83-38(19)52(71)64-48(34(13)14)60(79)85-43(25-29(3)4)54(73)66-45(31(7)8)57(76)81-36(17)50(69)62-41(56(75)84-42)27-39-20-22-40(68)23-21-39/h20-23,28-38,41-49,68H,24-27H2,1-19H3,(H,62,69)(H,63,70)(H,64,71)(H,65,72)(H,66,73)(H,67,74)/t36-,37-,38-,41-,42+,43+,44+,45+,46+,47+,48-,49-/m0/s1.
What are the key properties of (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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?
(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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 1217.46 g/mol, XLogP of 3.81, 13 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(4-hydroxyphenyl)methyl]-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-9,15,21,27,33-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 122177538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).