(3R,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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

C53H92N8O12 — CID 73352969

IUPAC(3R,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](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
InChIInChI=1S/C53H92N8O12/c1-17-32(9)38-49(68)58(14)40(30(5)6)45(64)54-35(27-29(3)4)47(66)60(16)43(53(11,12)72)52(71)73-42(33(10)18-2)51(70)59(15)41(31(7)8)46(65)56-39(34-23-20-19-21-24-34)50(69)57(13)37(28-62)48(67)61-26-22-25-36(61)44(63)55-38/h29-43,62,72H,17-28H2,1-16H3,(H,54,64)(H,55,63)(H,56,65)/t32-,33-,35-,36-,37+,38-,39-,40-,41-,42+,43+/m0/s1
InChIKeyHVUSLLBOIUBZPU-UHUSNNNKSA-N
MW1033.36 g/mol
LogP2.46
Rot. Bonds11

About (3R,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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 73352969) has the molecular formula C53H92N8O12 and a molecular weight of 1033.36 g/mol. Its IUPAC name is (3R,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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 CID73352969
Molecular FormulaC53H92N8O12
Molecular Weight1033.36 g/mol
Exact Mass1032.68
IUPAC Name(3R,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](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
InChIInChI=1S/C53H92N8O12/c1-17-32(9)38-49(68)58(14)40(30(5)6)45(64)54-35(27-29(3)4)47(66)60(16)43(53(11,12)72)52(71)73-42(33(10)18-2)51(70)59(15)41(31(7)8)46(65)56-39(34-23-20-19-21-24-34)50(69)57(13)37(28-62)48(67)61-26-22-25-36(61)44(63)55-38/h29-43,62,72H,17-28H2,1-16H3,(H,54,64)(H,55,63)(H,56,65)/t32-,33-,35-,36-,37+,38-,39-,40-,41-,42+,43+/m0/s1
InChIKeyHVUSLLBOIUBZPU-UHUSNNNKSA-N
XLogP2.46
TPSA255.61 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.36
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (3R,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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 73352969) is (3R,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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](CO)N(C)C(=O)[C@H](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,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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 HVUSLLBOIUBZPU-UHUSNNNKSA-N. The full InChI is InChI=1S/C53H92N8O12/c1-17-32(9)38-49(68)58(14)40(30(5)6)45(64)54-35(27-29(3)4)47(66)60(16)43(53(11,12)72)52(71)73-42(33(10)18-2)51(70)59(15)41(31(7)8)46(65)56-39(34-23-20-19-21-24-34)50(69)57(13)37(28-62)48(67)61-26-22-25-36(61)44(63)55-38/h29-43,62,72H,17-28H2,1-16H3,(H,54,64)(H,55,63)(H,56,65)/t32-,33-,35-,36-,37+,38-,39-,40-,41-,42+,43+/m0/s1.
What are the key properties of (3R,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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 1033.36 g/mol, XLogP of 2.46, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12R,15S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-6-cyclohexyl-3-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-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 73352969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).