(3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C64H115N11O15 — CID 73350277

About (3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 73350277) has the molecular formula C64H115N11O15 and a molecular weight of 1278.69 g/mol. Its IUPAC name is (3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 73350277
• Molecular Formula: C64H115N11O15
• Molecular Weight: 1278.69 g/mol
• Exact Mass: 1277.86
• IUPAC Name: (3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@](O)(C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C1=O
• InChI: InChI=1S/C64H115N11O15/c1-34(2)28-44-59(85)72(20)47(31-37(7)8)55(81)65-42(16)54(80)69-64(90,40(13)14)63(89)73(21)48(32-38(9)10)57(83)67-45(29-35(3)4)60(86)74(22)51(39(11)12)62(88)75(23)52(53(79)41(15)26-24-25-27-76)58(84)68-50(43(17)77)61(87)70(18)33-49(78)71(19)46(30-36(5)6)56(82)66-44/h24-25,34-48,50-53,76-77,79,90H,26-33H2,1-23H3,(H,65,81)(H,66,82)(H,67,83)(H,68,84)(H,69,80)/b25-24+/t41-,42+,43-,44+,45+,46-,47-,48+,50+,51+,52+,53-,64+/m1/s1
• InChIKey: DKJXSKSIKYKEDU-JEMOSOMYSA-N
• XLogP: 1.22
• TPSA: 348.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.69
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 73350277) is (3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@](O)(C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is DKJXSKSIKYKEDU-JEMOSOMYSA-N. The full InChI is InChI=1S/C64H115N11O15/c1-34(2)28-44-59(85)72(20)47(31-37(7)8)55(81)65-42(16)54(80)69-64(90,40(13)14)63(89)73(21)48(32-38(9)10)57(83)67-45(29-35(3)4)60(86)74(22)51(39(11)12)62(88)75(23)52(53(79)41(15)26-24-25-27-76)58(84)68-50(43(17)77)61(87)70(18)33-49(78)71(19)46(30-36(5)6)56(82)66-44/h24-25,34-48,50-53,76-77,79,90H,26-33H2,1-23H3,(H,65,81)(H,66,82)(H,67,83)(H,68,84)(H,69,80)/b25-24+/t41-,42+,43-,44+,45+,46-,47-,48+,50+,51+,52+,53-,64+/m1/s1.

What are the key properties of (3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1278.69 g/mol, XLogP of 1.22, 18 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 73350277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).