(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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

C59H98N6O19 — CID 122177546

IUPAC(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@H]([C@@H](C)O)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/C59H98N6O19/c1-27(2)24-39-51(70)62-42(29(5)6)54(73)79-35(16)48(67)60-45(32(11)12)57(76)83-40(25-28(3)4)52(71)63-43(30(7)8)55(74)81-37(18)50(69)65-47(34(15)66)59(78)84-41(26-38-22-20-19-21-23-38)53(72)64-44(31(9)10)56(75)80-36(17)49(68)61-46(33(13)14)58(77)82-39/h27-47,66H,19-26H2,1-18H3,(H,60,67)(H,61,68)(H,62,70)(H,63,71)(H,64,72)(H,65,69)/t34-,35+,36+,37+,39-,40-,41-,42-,43-,44-,45+,46+,47+/m1/s1
InChIKeyQSAUERBOKUQKOI-CPPVUJALSA-N
MW1195.46 g/mol
LogP3.16
Rot. Bonds12

About (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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 122177546) has the molecular formula C59H98N6O19 and a molecular weight of 1195.46 g/mol. Its IUPAC name is (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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 CID122177546
Molecular FormulaC59H98N6O19
Molecular Weight1195.46 g/mol
Exact Mass1194.69
IUPAC Name(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@H]([C@@H](C)O)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/C59H98N6O19/c1-27(2)24-39-51(70)62-42(29(5)6)54(73)79-35(16)48(67)60-45(32(11)12)57(76)83-40(25-28(3)4)52(71)63-43(30(7)8)55(74)81-37(18)50(69)65-47(34(15)66)59(78)84-41(26-38-22-20-19-21-23-38)53(72)64-44(31(9)10)56(75)80-36(17)49(68)61-46(33(13)14)58(77)82-39/h27-47,66H,19-26H2,1-18H3,(H,60,67)(H,61,68)(H,62,70)(H,63,71)(H,64,72)(H,65,69)/t34-,35+,36+,37+,39-,40-,41-,42-,43-,44-,45+,46+,47+/m1/s1
InChIKeyQSAUERBOKUQKOI-CPPVUJALSA-N
XLogP3.16
TPSA352.63 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.46
LogP ≤ 53.16
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)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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 122177546) is (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@H]([C@@H](C)O)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)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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 QSAUERBOKUQKOI-CPPVUJALSA-N. The full InChI is InChI=1S/C59H98N6O19/c1-27(2)24-39-51(70)62-42(29(5)6)54(73)79-35(16)48(67)60-45(32(11)12)57(76)83-40(25-28(3)4)52(71)63-43(30(7)8)55(74)81-37(18)50(69)65-47(34(15)66)59(78)84-41(26-38-22-20-19-21-23-38)53(72)64-44(31(9)10)56(75)80-36(17)49(68)61-46(33(13)14)58(77)82-39/h27-47,66H,19-26H2,1-18H3,(H,60,67)(H,61,68)(H,62,70)(H,63,71)(H,64,72)(H,65,69)/t34-,35+,36+,37+,39-,40-,41-,42-,43-,44-,45+,46+,47+/m1/s1.
What are the key properties of (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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 1195.46 g/mol, XLogP of 3.16, 12 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)-36-(cyclohexylmethyl)-3-[(1R)-1-hydroxyethyl]-6,18,30-trimethyl-12,24-bis(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 122177546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).