(3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone

C68H114N14O18 — CID 163064902

About (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone

(3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone (PubChem CID 163064902) has the molecular formula C68H114N14O18 and a molecular weight of 1415.74 g/mol. Its IUPAC name is (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone.

Molecular Properties

• Compound Name: (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone
• PubChem CID: 163064902
• Molecular Formula: C68H114N14O18
• Molecular Weight: 1415.74 g/mol
• Exact Mass: 1414.84
• IUPAC Name: (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone
• SMILES: CC[C@@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CO)C(=O)N1C
• InChI: InChI=1S/C68H114N14O18/c1-22-38(11)53-68(100)79(18)46(33-84)63(95)80(19)54(39(12)23-2)60(92)71-44(32-83)58(90)74-51(36(7)8)65(97)78(17)45(29-43-27-25-24-26-28-43)59(91)70-31-47(87)72-49(34(3)4)66(98)81(20)55(41(14)85)62(94)76-52(37(9)10)67(99)82(21)56(42(15)86)61(93)75-50(35(5)6)64(96)77(16)40(13)57(89)69-30-48(88)73-53/h24-28,34-42,44-46,49-56,83-86H,22-23,29-33H2,1-21H3,(H,69,89)(H,70,91)(H,71,92)(H,72,87)(H,73,88)(H,74,90)(H,75,93)(H,76,94)/t38-,39+,40+,41-,42-,44-,45+,46-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
• InChIKey: BUPUBRBSFXCQCS-PBZIYJCESA-N
• XLogP: -3.17
• TPSA: 435.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.74
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone?

The IUPAC name of (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone (CID 163064902) is (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone.

What is the SMILES notation for (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone?

The canonical SMILES for (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone is CC[C@@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CO)C(=O)N1C.

What is the InChIKey of (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone?

The InChIKey is BUPUBRBSFXCQCS-PBZIYJCESA-N. The full InChI is InChI=1S/C68H114N14O18/c1-22-38(11)53-68(100)79(18)46(33-84)63(95)80(19)54(39(12)23-2)60(92)71-44(32-83)58(90)74-51(36(7)8)65(97)78(17)45(29-43-27-25-24-26-28-43)59(91)70-31-47(87)72-49(34(3)4)66(98)81(20)55(41(14)85)62(94)76-52(37(9)10)67(99)82(21)56(42(15)86)61(93)75-50(35(5)6)64(96)77(16)40(13)57(89)69-30-48(88)73-53/h24-28,34-42,44-46,49-56,83-86H,22-23,29-33H2,1-21H3,(H,69,89)(H,70,91)(H,71,92)(H,72,87)(H,73,88)(H,74,90)(H,75,93)(H,76,94)/t38-,39+,40+,41-,42-,44-,45+,46-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1.

What are the key properties of (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone?

(3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone has a molecular weight of 1415.74 g/mol, XLogP of -3.17, 14 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2S)-butan-2-yl]-42-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone is sourced from PubChem (CID 163064902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).