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

C56H94N6O19 — CID 122177537

IUPAC(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(1R)-1-hydroxyethyl]-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](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@@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/C56H94N6O19/c1-24(2)21-36-48(67)59-39(27(7)8)51(70)76-33(18)45(64)57-43(31(15)16)55(74)80-37(22-25(3)4)49(68)60-41(29(11)12)53(72)78-35(20)47(66)62-44(32(17)63)56(75)81-38(23-26(5)6)50(69)61-40(28(9)10)52(71)77-34(19)46(65)58-42(30(13)14)54(73)79-36/h24-44,63H,21-23H2,1-20H3,(H,57,64)(H,58,65)(H,59,67)(H,60,68)(H,61,69)(H,62,66)/t32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+,43+,44+/m1/s1
InChIKeyRIHLOCOKSIHQQM-YIIUKUMUSA-N
MW1155.39 g/mol
LogP2.24
Rot. Bonds12

About (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-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 122177537) has the molecular formula C56H94N6O19 and a molecular weight of 1155.39 g/mol. Its IUPAC name is (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-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 CID122177537
Molecular FormulaC56H94N6O19
Molecular Weight1155.39 g/mol
Exact Mass1154.66
IUPAC Name(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(1R)-1-hydroxyethyl]-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](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@@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/C56H94N6O19/c1-24(2)21-36-48(67)59-39(27(7)8)51(70)76-33(18)45(64)57-43(31(15)16)55(74)80-37(22-25(3)4)49(68)60-41(29(11)12)53(72)78-35(20)47(66)62-44(32(17)63)56(75)81-38(23-26(5)6)50(69)61-40(28(9)10)52(71)77-34(19)46(65)58-42(30(13)14)54(73)79-36/h24-44,63H,21-23H2,1-20H3,(H,57,64)(H,58,65)(H,59,67)(H,60,68)(H,61,69)(H,62,66)/t32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+,43+,44+/m1/s1
InChIKeyRIHLOCOKSIHQQM-YIIUKUMUSA-N
XLogP2.24
TPSA352.63 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.39
LogP ≤ 52.24
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-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-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 122177537) is (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-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](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@@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)-3-[(1R)-1-hydroxyethyl]-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 RIHLOCOKSIHQQM-YIIUKUMUSA-N. The full InChI is InChI=1S/C56H94N6O19/c1-24(2)21-36-48(67)59-39(27(7)8)51(70)76-33(18)45(64)57-43(31(15)16)55(74)80-37(22-25(3)4)49(68)60-41(29(11)12)53(72)78-35(20)47(66)62-44(32(17)63)56(75)81-38(23-26(5)6)50(69)61-40(28(9)10)52(71)77-34(19)46(65)58-42(30(13)14)54(73)79-36/h24-44,63H,21-23H2,1-20H3,(H,57,64)(H,58,65)(H,59,67)(H,60,68)(H,61,69)(H,62,66)/t32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+,43+,44+/m1/s1.
What are the key properties of (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-[(1R)-1-hydroxyethyl]-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-[(1R)-1-hydroxyethyl]-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 1155.39 g/mol, XLogP of 2.24, 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)-3-[(1R)-1-hydroxyethyl]-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 122177537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).