(3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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

C68H102N10O11 — CID 139528199

About (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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

(3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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 139528199) has the molecular formula C68H102N10O11 and a molecular weight of 1235.62 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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: (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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: 139528199
• Molecular Formula: C68H102N10O11
• Molecular Weight: 1235.62 g/mol
• Exact Mass: 1234.77
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cnn(C4CCCC4)c3)c2)N(C)C(=O)[C@H](Cc2ccccc2)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/C68H102N10O11/c1-17-43(9)54-65(85)74(14)55(41(5)6)60(80)70-50(34-40(3)4)63(83)76(16)58(68(11,12)88)67(87)89-57(44(10)18-2)66(86)75(15)56(42(7)8)61(81)71-51(36-45-26-20-19-21-27-45)62(82)73(13)53(64(84)77-33-25-32-52(77)59(79)72-54)37-46-28-24-29-47(35-46)48-38-69-78(39-48)49-30-22-23-31-49/h19-21,24,26-29,35,38-44,49-58,88H,17-18,22-23,25,30-34,36-37H2,1-16H3,(H,70,80)(H,71,81)(H,72,79)/t43-,44-,50-,51-,52-,53-,54-,55-,56-,57+,58+/m0/s1
• InChIKey: VHXQAJRYRUDLNY-AJSAFFICSA-N
• XLogP: 6.35
• TPSA: 253.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.62
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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 (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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 139528199) is (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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 (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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 (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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](Cc2cccc(-c3cnn(C4CCCC4)c3)c2)N(C)C(=O)[C@H](Cc2ccccc2)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 (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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 VHXQAJRYRUDLNY-AJSAFFICSA-N. The full InChI is InChI=1S/C68H102N10O11/c1-17-43(9)54-65(85)74(14)55(41(5)6)60(80)70-50(34-40(3)4)63(83)76(16)58(68(11,12)88)67(87)89-57(44(10)18-2)66(86)75(15)56(42(7)8)61(81)71-51(36-45-26-20-19-21-27-45)62(82)73(13)53(64(84)77-33-25-32-52(77)59(79)72-54)37-46-28-24-29-47(35-46)48-38-69-78(39-48)49-30-22-23-31-49/h19-21,24,26-29,35,38-44,49-58,88H,17-18,22-23,25,30-34,36-37H2,1-16H3,(H,70,80)(H,71,81)(H,72,79)/t43-,44-,50-,51-,52-,53-,54-,55-,56-,57+,58+/m0/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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?

(3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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 1235.62 g/mol, XLogP of 6.35, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-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 139528199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).