(3S,6S,9S,12S,18S,21S,24S,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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

C67H114N12O14 — CID 140688044

About (3S,6S,9S,12S,18S,21S,24S,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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 140688044) has the molecular formula C67H114N12O14 and a molecular weight of 1311.72 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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: 140688044
• Molecular Formula: C67H114N12O14
• Molecular Weight: 1311.72 g/mol
• Exact Mass: 1310.86
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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: CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=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/c2ncccn2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C67H114N12O14/c1-36(2)30-46-62(87)76(20)49(33-39(7)8)58(83)70-44(16)67(92)93-57(42(13)14)66(91)77(21)50(34-40(9)10)60(85)72-47(31-37(3)4)63(88)78(22)54(41(11)12)65(90)79(23)55(56(82)43(15)26-24-27-51-68-28-25-29-69-51)61(86)73-53(45(17)80)64(89)74(18)35-52(81)75(19)48(32-38(5)6)59(84)71-46/h24-25,27-29,36-50,53-57,80,82H,26,30-35H2,1-23H3,(H,70,83)(H,71,84)(H,72,85)(H,73,86)/b27-24+/t43-,44+,45-,46+,47+,48+,49+,50-,53+,54+,55+,56-,57-/m1/s1
• InChIKey: VXQKIZKKFXABSN-CFSJXNOTSA-N
• XLogP: 3.28
• TPSA: 330.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.72
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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 140688044) is (3S,6S,9S,12S,18S,21S,24S,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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 CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=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/c2ncccn2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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 VXQKIZKKFXABSN-CFSJXNOTSA-N. The full InChI is InChI=1S/C67H114N12O14/c1-36(2)30-46-62(87)76(20)49(33-39(7)8)58(83)70-44(16)67(92)93-57(42(13)14)66(91)77(21)50(34-40(9)10)60(85)72-47(31-37(3)4)63(88)78(22)54(41(11)12)65(90)79(23)55(56(82)43(15)26-24-27-51-68-28-25-29-69-51)61(86)73-53(45(17)80)64(89)74(18)35-52(81)75(19)48(32-38(5)6)59(84)71-46/h24-25,27-29,36-50,53-57,80,82H,26,30-35H2,1-23H3,(H,70,83)(H,71,84)(H,72,85)(H,73,86)/b27-24+/t43-,44+,45-,46+,47+,48+,49+,50-,53+,54+,55+,56-,57-/m1/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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 1311.72 g/mol, XLogP of 3.28, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,27S,30R,33R)-18-[(1R)-1-hydroxyethyl]-21-[(E,1R,2R)-1-hydroxy-2-methyl-5-pyrimidin-2-ylpent-4-enyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-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 140688044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).