(3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C71H118N10O15S — CID 140875774

About (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 140875774) has the molecular formula C71H118N10O15S and a molecular weight of 1383.85 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 140875774
• Molecular Formula: C71H118N10O15S
• Molecular Weight: 1383.85 g/mol
• Exact Mass: 1382.85
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C(C)OC(=S)Oc2ccccc2)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C71H118N10O15S/c1-25-26-30-46(16)59(83)58-64(87)75-56(48(18)94-71(97)95-49-31-28-27-29-32-49)67(90)76(19)38-55(82)77(20)52(35-41(6)7)62(85)73-50(33-39(2)3)65(88)78(21)53(36-42(8)9)61(84)72-47(17)70(93)96-60(45(14)15)69(92)79(22)54(37-43(10)11)63(86)74-51(34-40(4)5)66(89)80(23)57(44(12)13)68(91)81(58)24/h25-29,31-32,39-48,50-54,56-60,83H,30,33-38H2,1-24H3,(H,72,84)(H,73,85)(H,74,86)(H,75,87)/b26-25+/t46-,47+,48?,50+,51-,52+,53+,54+,56+,57+,58+,59-,60-/m1/s1
• InChIKey: YOOOOOHXQZZYJX-CXEOSSEKSA-N
• XLogP: 5.74
• TPSA: 303.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.85
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 140875774) is (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C(C)OC(=S)Oc2ccccc2)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is YOOOOOHXQZZYJX-CXEOSSEKSA-N. The full InChI is InChI=1S/C71H118N10O15S/c1-25-26-30-46(16)59(83)58-64(87)75-56(48(18)94-71(97)95-49-31-28-27-29-32-49)67(90)76(19)38-55(82)77(20)52(35-41(6)7)62(85)73-50(33-39(2)3)65(88)78(21)53(36-42(8)9)61(84)72-47(17)70(93)96-60(45(14)15)69(92)79(22)54(37-43(10)11)63(86)74-51(34-40(4)5)66(89)80(23)57(44(12)13)68(91)81(58)24/h25-29,31-32,39-48,50-54,56-60,83H,30,33-38H2,1-24H3,(H,72,84)(H,73,85)(H,74,86)(H,75,87)/b26-25+/t46-,47+,48?,50+,51-,52+,53+,54+,56+,57+,58+,59-,60-/m1/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1383.85 g/mol, XLogP of 5.74, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-18-(1-phenoxycarbothioyloxyethyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 140875774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).