(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-6,18,30-trimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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

C68H108N6O19 — CID 122177545

About (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-6,18,30-trimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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 122177545) has the molecular formula C68H108N6O19 and a molecular weight of 1313.63 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-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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: 122177545
• Molecular Formula: C68H108N6O19
• Molecular Weight: 1313.63 g/mol
• Exact Mass: 1312.77
• IUPAC Name: (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-6,18,30-trimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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@@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](CC2CCCCC2)OC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC1=O
• InChI: InChI=1S/C68H108N6O19/c1-34(2)30-48-59(78)72-51(36(5)6)63(82)87-41(15)56(75)69-47(32-45-26-28-46(29-27-45)93-68(18,19)20)62(81)90-50(33-44-24-22-21-23-25-44)61(80)74-53(38(9)10)65(84)89-43(17)58(77)71-55(40(13)14)67(86)92-49(31-35(3)4)60(79)73-52(37(7)8)64(83)88-42(16)57(76)70-54(39(11)12)66(85)91-48/h26-29,34-44,47-55H,21-25,30-33H2,1-20H3,(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H,73,79)(H,74,80)/t41-,42-,43-,47-,48+,49+,50+,51+,52+,53+,54-,55-/m0/s1
• InChIKey: YGIKOUWYOPQQBS-NVQJZPHXSA-N
• XLogP: 6.20
• TPSA: 341.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1313.63
LogP ≤ 5	6.20
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-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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 122177545) is (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-36-(cyclohexylmethyl)-6,18,30-trimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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](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](Cc2ccc(OC(C)(C)C)cc2)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-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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 YGIKOUWYOPQQBS-NVQJZPHXSA-N. The full InChI is InChI=1S/C68H108N6O19/c1-34(2)30-48-59(78)72-51(36(5)6)63(82)87-41(15)56(75)69-47(32-45-26-28-46(29-27-45)93-68(18,19)20)62(81)90-50(33-44-24-22-21-23-25-44)61(80)74-53(38(9)10)65(84)89-43(17)58(77)71-55(40(13)14)67(86)92-49(31-35(3)4)60(79)73-52(37(7)8)64(83)88-42(16)57(76)70-54(39(11)12)66(85)91-48/h26-29,34-44,47-55H,21-25,30-33H2,1-20H3,(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H,73,79)(H,74,80)/t41-,42-,43-,47-,48+,49+,50+,51+,52+,53+,54-,55-/m0/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-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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 1313.63 g/mol, XLogP of 6.20, 14 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-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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 122177545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).