(3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone

C59H97N11O12 — CID 170687123

About (3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone

(3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone (PubChem CID 170687123) has the molecular formula C59H97N11O12 and a molecular weight of 1152.49 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
• PubChem CID: 170687123
• Molecular Formula: C59H97N11O12
• Molecular Weight: 1152.49 g/mol
• Exact Mass: 1151.73
• IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC1=O
• InChI: InChI=1S/C59H97N11O12/c1-18-37(8)48-52(75)61-43(57(80)70-27-23-20-24-28-70)32-47(73)65(13)38(9)54(77)64(12)33-46(72)60-42(31-41-25-21-19-22-26-41)56(79)69(17)50(36(6)7)53(76)63-49(40(11)71)59(82)66(14)39(10)55(78)68(16)45(30-35(4)5)58(81)67(15)44(29-34(2)3)51(74)62-48/h19,21-22,25-26,34-40,42-45,48-50,71H,18,20,23-24,27-33H2,1-17H3,(H,60,72)(H,61,75)(H,62,74)(H,63,76)/t37-,38-,39-,40+,42-,43-,44-,45-,48-,49-,50-/m0/s1
• InChIKey: IMMDALFLYSTOQJ-DFEZVRIHSA-N
• XLogP: 1.39
• TPSA: 278.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1152.49
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The IUPAC name of (3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone (CID 170687123) is (3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone.

What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The canonical SMILES for (3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC1=O.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The InChIKey is IMMDALFLYSTOQJ-DFEZVRIHSA-N. The full InChI is InChI=1S/C59H97N11O12/c1-18-37(8)48-52(75)61-43(57(80)70-27-23-20-24-28-70)32-47(73)65(13)38(9)54(77)64(12)33-46(72)60-42(31-41-25-21-19-22-26-41)56(79)69(17)50(36(6)7)53(76)63-49(40(11)71)59(82)66(14)39(10)55(78)68(16)45(30-35(4)5)58(81)67(15)44(29-34(2)3)51(74)62-48/h19,21-22,25-26,34-40,42-45,48-50,71H,18,20,23-24,27-33H2,1-17H3,(H,60,72)(H,61,75)(H,62,74)(H,63,76)/t37-,38-,39-,40+,42-,43-,44-,45-,48-,49-,50-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?

(3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone has a molecular weight of 1152.49 g/mol, XLogP of 1.39, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone is sourced from PubChem (CID 170687123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).