(3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone

C59H90Cl2N10O11 — CID 170687127

About (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone

(3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone (PubChem CID 170687127) has the molecular formula C59H90Cl2N10O11 and a molecular weight of 1186.33 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
• PubChem CID: 170687127
• Molecular Formula: C59H90Cl2N10O11
• Molecular Weight: 1186.33 g/mol
• Exact Mass: 1184.62
• IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2cccc(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2cccc(Cl)c2)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O
• InChI: InChI=1S/C59H90Cl2N10O11/c1-19-34(6)48-58(81)70(17)46(27-33(4)5)57(80)69(16)45(30-40-22-20-24-42(60)28-40)52(75)64-49(39(11)72)59(82)71(18)47(31-41-23-21-25-43(61)29-41)56(79)67(14)38(10)55(78)68(15)44(26-32(2)3)51(74)62-35(7)53(76)66(13)37(9)54(77)65(12)36(8)50(73)63-48/h20-25,28-29,32-39,44-49,72H,19,26-27,30-31H2,1-18H3,(H,62,74)(H,63,73)(H,64,75)/t34-,35-,36-,37+,38-,39+,44-,45-,46-,47-,48-,49-/m0/s1
• InChIKey: MYCBDHBGQLPJHH-OZRPUODGSA-N
• XLogP: 3.63
• TPSA: 249.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1186.33
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone (CID 170687127) is (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone.

What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The canonical SMILES for (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2cccc(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2cccc(Cl)c2)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The InChIKey is MYCBDHBGQLPJHH-OZRPUODGSA-N. The full InChI is InChI=1S/C59H90Cl2N10O11/c1-19-34(6)48-58(81)70(17)46(27-33(4)5)57(80)69(16)45(30-40-22-20-24-42(60)28-40)52(75)64-49(39(11)72)59(82)71(18)47(31-41-23-21-25-43(61)29-41)56(79)67(14)38(10)55(78)68(15)44(26-32(2)3)51(74)62-35(7)53(76)66(13)37(9)54(77)65(12)36(8)50(73)63-48/h20-25,28-29,32-39,44-49,72H,19,26-27,30-31H2,1-18H3,(H,62,74)(H,63,73)(H,64,75)/t34-,35-,36-,37+,38-,39+,44-,45-,46-,47-,48-,49-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone?

(3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone has a molecular weight of 1186.33 g/mol, XLogP of 3.63, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone is sourced from PubChem (CID 170687127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).