(3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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

C67H112N14O18 — CID 54586935

About (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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 54586935) has the molecular formula C67H112N14O18 and a molecular weight of 1401.71 g/mol. Its IUPAC name is (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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: 54586935
• Molecular Formula: C67H112N14O18
• Molecular Weight: 1401.71 g/mol
• Exact Mass: 1400.83
• IUPAC Name: (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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]1NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)N(C)C1=O
• InChI: InChI=1S/C67H112N14O18/c1-22-38(12)52-67(99)78(18)45(32-83)62(94)79(19)53(37(10)11)59(91)70-43(31-82)57(89)73-50(35(6)7)64(96)77(17)44(28-42-26-24-23-25-27-42)58(90)69-30-46(86)71-48(33(2)3)65(97)80(20)54(40(14)84)61(93)75-51(36(8)9)66(98)81(21)55(41(15)85)60(92)74-49(34(4)5)63(95)76(16)39(13)56(88)68-29-47(87)72-52/h23-27,33-41,43-45,48-55,82-85H,22,28-32H2,1-21H3,(H,68,88)(H,69,90)(H,70,91)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)/t38-,39-,40-,41-,43+,44-,45+,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1
• InChIKey: JZQBDJISEJPACT-VDPGQFGOSA-N
• XLogP: -3.56
• TPSA: 435.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.71
LogP ≤ 5	-3.56
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-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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 54586935) is (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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]1NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)N(C)C1=O.

What is the InChIKey of (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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 JZQBDJISEJPACT-VDPGQFGOSA-N. The full InChI is InChI=1S/C67H112N14O18/c1-22-38(12)52-67(99)78(18)45(32-83)62(94)79(19)53(37(10)11)59(91)70-43(31-82)57(89)73-50(35(6)7)64(96)77(17)44(28-42-26-24-23-25-27-42)58(90)69-30-46(86)71-48(33(2)3)65(97)80(20)54(40(14)84)61(93)75-51(36(8)9)66(98)81(21)55(41(15)85)60(92)74-49(34(4)5)63(95)76(16)39(13)56(88)68-29-47(87)72-52/h23-27,33-41,43-45,48-55,82-85H,22,28-32H2,1-21H3,(H,68,88)(H,69,90)(H,70,91)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)/t38-,39-,40-,41-,43+,44-,45+,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1.

What are the key properties of (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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 1401.71 g/mol, XLogP of -3.56, 13 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-[(2R)-butan-2-yl]-18,24-bis[(1R)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(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 54586935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).