(2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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

C69H122N12O15S — CID 123411001

About (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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 123411001) has the molecular formula C69H122N12O15S and a molecular weight of 1391.87 g/mol. Its IUPAC name is (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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: 123411001
• Molecular Formula: C69H122N12O15S
• Molecular Weight: 1391.87 g/mol
• Exact Mass: 1390.89
• IUPAC Name: (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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: CC=CC[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CS(=O)(=O)CCCN2CCOCC2)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/C69H122N12O15S/c1-24-26-28-45(13)58(82)57-61(85)71-49(25-2)63(87)77(21)54(39-97(94,95)34-27-29-80-30-32-96-33-31-80)66(90)73(17)50(35-40(3)4)60(84)72-55(43(9)10)68(92)76(20)53-38-46(14)81(67(53)91)48(16)59(83)70-47(15)62(86)74(18)51(36-41(5)6)64(88)75(19)52(37-42(7)8)65(89)78(22)56(44(11)12)69(93)79(57)23/h24,26,40-58,82H,25,27-39H2,1-23H3,(H,70,83)(H,71,85)(H,72,84)/t45-,46?,47+,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-/m1/s1
• InChIKey: CGBFGUWSSPGBPM-KSRHSINKSA-N
• XLogP: 2.23
• TPSA: 316.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1391.87
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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 123411001) is (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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 CC=CC[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)[C@H](CS(=O)(=O)CCCN2CCOCC2)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)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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 CGBFGUWSSPGBPM-KSRHSINKSA-N. The full InChI is InChI=1S/C69H122N12O15S/c1-24-26-28-45(13)58(82)57-61(85)71-49(25-2)63(87)77(21)54(39-97(94,95)34-27-29-80-30-32-96-33-31-80)66(90)73(17)50(35-40(3)4)60(84)72-55(43(9)10)68(92)76(20)53-38-46(14)81(67(53)91)48(16)59(83)70-47(15)62(86)74(18)51(36-41(5)6)64(88)75(19)52(37-42(7)8)65(89)78(22)56(44(11)12)69(93)79(57)23/h24,26,40-58,82H,25,27-39H2,1-23H3,(H,70,83)(H,71,85)(H,72,84)/t45-,46?,47+,48-,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)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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 1391.87 g/mol, XLogP of 2.23, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,8R,11R,14R,17R,20R,23S,26S,29R,32R)-20-ethyl-17-[(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)-23-(3-morpholin-4-ylpropylsulfonylmethyl)-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 123411001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).