(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

C53H74N14O18S2 — CID 177381681

About (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone (PubChem CID 177381681) has the molecular formula C53H74N14O18S2 and a molecular weight of 1259.39 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
• PubChem CID: 177381681
• Molecular Formula: C53H74N14O18S2
• Molecular Weight: 1259.39 g/mol
• Exact Mass: 1258.47
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
• InChI: InChI=1S/C53H74N14O18S2/c1-4-25(2)42-53(85)64-38(21-71)48(80)59-32(13-27-5-9-30(72)10-6-27)44(76)65-40(23-87)52(84)63-36(19-69)49(81)62-35(18-68)47(79)57-26(3)43(75)55-17-41(74)58-34(15-29-16-54-24-56-29)45(77)61-37(20-70)50(82)66-39(22-86)51(83)60-33(46(78)67-42)14-28-7-11-31(73)12-8-28/h5-12,16,24-26,32-40,42,68-73,86-87H,4,13-15,17-23H2,1-3H3,(H,54,56)(H,55,75)(H,57,79)(H,58,74)(H,59,80)(H,60,83)(H,61,77)(H,62,81)(H,63,84)(H,64,85)(H,65,76)(H,66,82)(H,67,78)/t25-,26-,32-,33-,34-,35-,36-,37-,38-,39-,40-,42-/m0/s1
• InChIKey: KGAFMILZYQMTMO-BJJZXGEGSA-N
• XLogP: -7.79
• TPSA: 499.26 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.39
LogP ≤ 5	-7.79
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?

The IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone (CID 177381681) is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone.

What is the SMILES notation for (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?

The canonical SMILES for (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?

The InChIKey is KGAFMILZYQMTMO-BJJZXGEGSA-N. The full InChI is InChI=1S/C53H74N14O18S2/c1-4-25(2)42-53(85)64-38(21-71)48(80)59-32(13-27-5-9-30(72)10-6-27)44(76)65-40(23-87)52(84)63-36(19-69)49(81)62-35(18-68)47(79)57-26(3)43(75)55-17-41(74)58-34(15-29-16-54-24-56-29)45(77)61-37(20-70)50(82)66-39(22-86)51(83)60-33(46(78)67-42)14-28-7-11-31(73)12-8-28/h5-12,16,24-26,32-40,42,68-73,86-87H,4,13-15,17-23H2,1-3H3,(H,54,56)(H,55,75)(H,57,79)(H,58,74)(H,59,80)(H,60,83)(H,61,77)(H,62,81)(H,63,84)(H,64,85)(H,65,76)(H,66,82)(H,67,78)/t25-,26-,32-,33-,34-,35-,36-,37-,38-,39-,40-,42-/m0/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?

(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone has a molecular weight of 1259.39 g/mol, XLogP of -7.79, 14 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone is sourced from PubChem (CID 177381681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).