(2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone

C69H122N12O13S — CID 161075555

About (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone

(2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone (PubChem CID 161075555) has the molecular formula C69H122N12O13S and a molecular weight of 1359.87 g/mol. Its IUPAC name is (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone.

Molecular Properties

• Compound Name: (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
• PubChem CID: 161075555
• Molecular Formula: C69H122N12O13S
• Molecular Weight: 1359.87 g/mol
• Exact Mass: 1358.90
• IUPAC Name: (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CSCCCC(=O)CN(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H]2CC(C)N(C2=O)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C69H122N12O13S/c1-26-28-30-44(13)58(83)57-61(86)71-49(27-2)63(88)78(23)54(38-95-32-29-31-48(82)37-73(17)18)66(91)74(19)50(33-39(3)4)60(85)72-55(42(9)10)68(93)77(22)53-36-45(14)81(67(53)92)47(16)59(84)70-46(15)62(87)75(20)51(34-40(5)6)64(89)76(21)52(35-41(7)8)65(90)79(24)56(43(11)12)69(94)80(57)25/h26,28,39-47,49-58,83H,27,29-38H2,1-25H3,(H,70,84)(H,71,86)(H,72,85)/b28-26+/t44-,45?,46+,47-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-/m1/s1
• InChIKey: QKHLCVOAGVRCGD-JPPKGOEZSA-N
• XLogP: 3.74
• TPSA: 290.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.87
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

The IUPAC name of (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone (CID 161075555) is (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone.

What is the SMILES notation for (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

The canonical SMILES for (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone is C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CSCCCC(=O)CN(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H]2CC(C)N(C2=O)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C.

What is the InChIKey of (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

The InChIKey is QKHLCVOAGVRCGD-JPPKGOEZSA-N. The full InChI is InChI=1S/C69H122N12O13S/c1-26-28-30-44(13)58(83)57-61(86)71-49(27-2)63(88)78(23)54(38-95-32-29-31-48(82)37-73(17)18)66(91)74(19)50(33-39(3)4)60(85)72-55(42(9)10)68(93)77(22)53-36-45(14)81(67(53)92)47(16)59(84)70-46(15)62(87)75(20)51(34-40(5)6)64(89)76(21)52(35-41(7)8)65(90)79(24)56(43(11)12)69(94)80(57)25/h26,28,39-47,49-58,83H,27,29-38H2,1-25H3,(H,70,84)(H,71,86)(H,72,85)/b28-26+/t44-,45?,46+,47-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-/m1/s1.

What are the key properties of (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

(2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone has a molecular weight of 1359.87 g/mol, XLogP of 3.74, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-23-[[5-(dimethylamino)-4-oxopentyl]sulfanylmethyl]-20-ethyl-17-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,5,7,10,13,16,22,25,31,34-decamethyl-8,11,26-tris(2-methylpropyl)-14,29-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[30.2.1]pentatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone is sourced from PubChem (CID 161075555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).