(3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone

C72H126N12O15 — CID 153487172

About (3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone

(3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone (PubChem CID 153487172) has the molecular formula C72H126N12O15 and a molecular weight of 1399.87 g/mol. Its IUPAC name is (3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone
• PubChem CID: 153487172
• Molecular Formula: C72H126N12O15
• Molecular Weight: 1399.87 g/mol
• Exact Mass: 1398.95
• IUPAC Name: (3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone
• SMILES: CCC[C@H]1NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2C[C@@H](OCC)CN2C(=O)[C@H]([C@@H](C)CC)N(C)C1=O
• InChI: InChI=1S/C72H126N12O15/c1-22-29-49-64(90)81(21)60(46(12)23-2)71(97)84-40-48(98-24-3)38-57(84)69(95)78(18)54(35-43(6)7)63(89)75-51(41-99-72(14,15)16)66(92)83-33-28-30-52(83)61(87)76-59(47(13)85)70(96)80(20)56(37-45(10)11)68(94)79(19)55(36-44(8)9)67(93)77(17)53(34-42(4)5)62(88)74-50(39-58(86)73-49)65(91)82-31-26-25-27-32-82/h42-57,59-60,85H,22-41H2,1-21H3,(H,73,86)(H,74,88)(H,75,89)(H,76,87)/t46-,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-/m0/s1
• InChIKey: QXYDIQJQJAXGEC-RVJJKOBOSA-N
• XLogP: 3.70
• TPSA: 317.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1399.87
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone?

The IUPAC name of (3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone (CID 153487172) is (3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone.

What is the SMILES notation for (3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone?

The canonical SMILES for (3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone is CCC[C@H]1NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2C[C@@H](OCC)CN2C(=O)[C@H]([C@@H](C)CC)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone?

The InChIKey is QXYDIQJQJAXGEC-RVJJKOBOSA-N. The full InChI is InChI=1S/C72H126N12O15/c1-22-29-49-64(90)81(21)60(46(12)23-2)71(97)84-40-48(98-24-3)38-57(84)69(95)78(18)54(35-43(6)7)63(89)75-51(41-99-72(14,15)16)66(92)83-33-28-30-52(83)61(87)76-59(47(13)85)70(96)80(20)56(37-45(10)11)68(94)79(19)55(36-44(8)9)67(93)77(17)53(34-42(4)5)62(88)74-50(39-58(86)73-49)65(91)82-31-26-25-27-32-82/h42-57,59-60,85H,22-41H2,1-21H3,(H,73,86)(H,74,88)(H,75,89)(H,76,87)/t46-,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-/m0/s1.

What are the key properties of (3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone?

(3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone has a molecular weight of 1399.87 g/mol, XLogP of 3.70, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,11R,15S,18R,22S,25S,28S,31S,34S,37S)-15-[(2S)-butan-2-yl]-11-ethoxy-34-[(1R)-1-hydroxyethyl]-7,16,26,29,32-pentamethyl-3-[(2-methylpropan-2-yl)oxymethyl]-6,25,28,31-tetrakis(2-methylpropyl)-22-(piperidine-1-carbonyl)-18-propyl-1,4,7,13,16,19,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,20,24,27,30,33,36-undecone is sourced from PubChem (CID 153487172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).