(3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone

C83H130N12O15 — CID 159708222

About (3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone

(3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone (PubChem CID 159708222) has the molecular formula C83H130N12O15 and a molecular weight of 1536.02 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone
• PubChem CID: 159708222
• Molecular Formula: C83H130N12O15
• Molecular Weight: 1536.02 g/mol
• Exact Mass: 1534.98
• IUPAC Name: (3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone
• SMILES: CC[C@H](C)[C@H]1C(=O)C[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCCC2(C)C(=O)C[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N1C
• InChI: InChI=1S/C83H130N12O15/c1-22-54(10)72-66(97)44-55(11)75(103)90(18)65(46-59-35-28-24-29-36-59)78(106)89(17)61(45-58-33-26-23-27-34-58)74(102)86-71(57(13)96)82(110)92(20)64(43-52(6)7)80(108)95-40-32-37-83(95,14)67(98)47-60(76(104)94-38-30-25-31-39-94)48-68(99)84-56(12)73(101)85-70(53(8)9)81(109)91(19)62(41-50(2)3)77(105)87(15)49-69(100)88(16)63(42-51(4)5)79(107)93(72)21/h23-24,26-29,33-36,50-57,60-65,70-72,96H,22,25,30-32,37-49H2,1-21H3,(H,84,99)(H,85,101)(H,86,102)/t54-,55+,56-,57+,60-,61-,62-,63-,64-,65-,70-,71-,72-,83?/m0/s1
• InChIKey: MYMMSTBLTOIXRJ-WRLZLCHJSA-N
• XLogP: 5.56
• TPSA: 324.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.02
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone?

The IUPAC name of (3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone (CID 159708222) is (3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone.

What is the SMILES notation for (3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone?

The canonical SMILES for (3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone is CC[C@H](C)[C@H]1C(=O)C[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCCC2(C)C(=O)C[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone?

The InChIKey is MYMMSTBLTOIXRJ-WRLZLCHJSA-N. The full InChI is InChI=1S/C83H130N12O15/c1-22-54(10)72-66(97)44-55(11)75(103)90(18)65(46-59-35-28-24-29-36-59)78(106)89(17)61(45-58-33-26-23-27-34-58)74(102)86-71(57(13)96)82(110)92(20)64(43-52(6)7)80(108)95-40-32-37-83(95,14)67(98)47-60(76(104)94-38-30-25-31-39-94)48-68(99)84-56(12)73(101)85-70(53(8)9)81(109)91(19)62(41-50(2)3)77(105)87(15)49-69(100)88(16)63(42-51(4)5)79(107)93(72)21/h23-24,26-29,33-36,50-57,60-65,70-72,96H,22,25,30-32,37-49H2,1-21H3,(H,84,99)(H,85,101)(H,86,102)/t54-,55+,56-,57+,60-,61-,62-,63-,64-,65-,70-,71-,72-,83?/m0/s1.

What are the key properties of (3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone?

(3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone has a molecular weight of 1536.02 g/mol, XLogP of 5.56, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone is sourced from PubChem (CID 159708222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).