(3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

C53H92N8O11 — CID 56675644

About (3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

(3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone (PubChem CID 56675644) has the molecular formula C53H92N8O11 and a molecular weight of 1017.36 g/mol. Its IUPAC name is (3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone.

Molecular Properties

• Compound Name: (3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• PubChem CID: 56675644
• Molecular Formula: C53H92N8O11
• Molecular Weight: 1017.36 g/mol
• Exact Mass: 1016.69
• IUPAC Name: (3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)C(C2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C53H92N8O11/c1-18-32(9)38-49(67)58(15)40(30(5)6)45(63)54-36(28-29(3)4)48(66)60(17)43(53(12,13)71)52(70)72-42(33(10)19-2)51(69)59(16)41(31(7)8)46(64)56-39(35-24-21-20-22-25-35)50(68)57(14)34(11)47(65)61-27-23-26-37(61)44(62)55-38/h29-43,71H,18-28H2,1-17H3,(H,54,63)(H,55,62)(H,56,64)/t32-,33-,34+,36-,37-,38-,39?,40-,41-,42+,43+/m0/s1
• InChIKey: LUHVMRPDAAASAC-LTRZEJFUSA-N
• XLogP: 3.49
• TPSA: 235.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.36
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The IUPAC name of (3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone (CID 56675644) is (3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone.

What is the SMILES notation for (3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The canonical SMILES for (3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)C(C2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O.

What is the InChIKey of (3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The InChIKey is LUHVMRPDAAASAC-LTRZEJFUSA-N. The full InChI is InChI=1S/C53H92N8O11/c1-18-32(9)38-49(67)58(15)40(30(5)6)45(63)54-36(28-29(3)4)48(66)60(17)43(53(12,13)71)52(70)72-42(33(10)19-2)51(69)59(16)41(31(7)8)46(64)56-39(35-24-21-20-22-25-35)50(68)57(14)34(11)47(65)61-27-23-26-37(61)44(62)55-38/h29-43,71H,18-28H2,1-17H3,(H,54,63)(H,55,62)(H,56,64)/t32-,33-,34+,36-,37-,38-,39?,40-,41-,42+,43+/m0/s1.

What are the key properties of (3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

(3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone has a molecular weight of 1017.36 g/mol, XLogP of 3.49, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-15-(2-hydroxypropan-2-yl)-3,4,10,16,22-pentamethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone is sourced from PubChem (CID 56675644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).