(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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

C63H106N6O19 — CID 122177544

About (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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 122177544) has the molecular formula C63H106N6O19 and a molecular weight of 1251.56 g/mol. Its IUPAC name is (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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: 122177544
• Molecular Formula: C63H106N6O19
• Molecular Weight: 1251.56 g/mol
• Exact Mass: 1250.75
• IUPAC Name: (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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
• SMILES: CC(C)C[C@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)C(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](CC2CCCCC2)OC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC1=O
• InChI: InChI=1S/C63H106N6O19/c1-30(2)27-42-54(73)66-45(32(5)6)57(76)82-38(16)51(70)64-48(35(11)12)60(79)86-43(28-31(3)4)55(74)67-46(33(7)8)58(77)84-40(18)53(72)69-50(37(15)88-63(19,20)21)62(81)87-44(29-41-25-23-22-24-26-41)56(75)68-47(34(9)10)59(78)83-39(17)52(71)65-49(36(13)14)61(80)85-42/h30-50H,22-29H2,1-21H3,(H,64,70)(H,65,71)(H,66,73)(H,67,74)(H,68,75)(H,69,72)/t37-,38+,39+,40+,42-,43-,44-,45?,46-,47-,48+,49+,50+/m1/s1
• InChIKey: BIQVMTKIHAEFDJ-GKTLXXIWSA-N
• XLogP: 4.99
• TPSA: 341.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.56
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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 122177544) is (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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(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](CC2CCCCC2)OC(=O)[C@H]([C@@H](C)OC(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)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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 BIQVMTKIHAEFDJ-GKTLXXIWSA-N. The full InChI is InChI=1S/C63H106N6O19/c1-30(2)27-42-54(73)66-45(32(5)6)57(76)82-38(16)51(70)64-48(35(11)12)60(79)86-43(28-31(3)4)55(74)67-46(33(7)8)58(77)84-40(18)53(72)69-50(37(15)88-63(19,20)21)62(81)87-44(29-41-25-23-22-24-26-41)56(75)68-47(34(9)10)59(78)83-39(17)52(71)65-49(36(13)14)61(80)85-42/h30-50H,22-29H2,1-21H3,(H,64,70)(H,65,71)(H,66,73)(H,67,74)(H,68,75)(H,69,72)/t37-,38+,39+,40+,42-,43-,44-,45?,46-,47-,48+,49+,50+/m1/s1.

What are the key properties of (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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 1251.56 g/mol, XLogP of 4.99, 13 rotatable bonds, 6 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)-6,18,30-trimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-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 122177544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).