(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C66H110N12O12S — CID 73333730

IUPAC(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESCC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccccc3s2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIInChI=1S/C66H110N12O12S/c1-24-44-62(86)72(17)34-52(79)73(18)46(29-35(2)3)59(83)71-53(39(10)11)65(89)74(19)47(30-36(4)5)58(82)67-42(15)57(81)68-43(16)61(85)75(20)48(31-37(6)7)63(87)76(21)49(32-38(8)9)64(88)77(22)54(40(12)13)66(90)78(23)55(60(84)70-44)56(80)41(14)33-51-69-45-27-25-26-28-50(45)91-51/h25-28,35-44,46-49,53-56,80H,24,29-34H2,1-23H3,(H,67,82)(H,68,81)(H,70,84)(H,71,83)/t41-,42+,43-,44+,46+,47+,48+,49+,53+,54+,55+,56-/m1/s1
InChIKeyUSRDCNPMGKNPFH-XPCFRERPSA-N
MW1295.74 g/mol
LogP4.16
Rot. Bonds15

About (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 73333730) has the molecular formula C66H110N12O12S and a molecular weight of 1295.74 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

Compound Name(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
PubChem CID73333730
Molecular FormulaC66H110N12O12S
Molecular Weight1295.74 g/mol
Exact Mass1294.81
IUPAC Name(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESCC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccccc3s2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIInChI=1S/C66H110N12O12S/c1-24-44-62(86)72(17)34-52(79)73(18)46(29-35(2)3)59(83)71-53(39(10)11)65(89)74(19)47(30-36(4)5)58(82)67-42(15)57(81)68-43(16)61(85)75(20)48(31-37(6)7)63(87)76(21)49(32-38(8)9)64(88)77(22)54(40(12)13)66(90)78(23)55(60(84)70-44)56(80)41(14)33-51-69-45-27-25-26-28-50(45)91-51/h25-28,35-44,46-49,53-56,80H,24,29-34H2,1-23H3,(H,67,82)(H,68,81)(H,70,84)(H,71,83)/t41-,42+,43-,44+,46+,47+,48+,49+,53+,54+,55+,56-/m1/s1
InChIKeyUSRDCNPMGKNPFH-XPCFRERPSA-N
XLogP4.16
TPSA291.69 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001295.74
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 73333730) is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.
What is the SMILES notation for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The canonical SMILES for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccccc3s2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.
What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The InChIKey is USRDCNPMGKNPFH-XPCFRERPSA-N. The full InChI is InChI=1S/C66H110N12O12S/c1-24-44-62(86)72(17)34-52(79)73(18)46(29-35(2)3)59(83)71-53(39(10)11)65(89)74(19)47(30-36(4)5)58(82)67-42(15)57(81)68-43(16)61(85)75(20)48(31-37(6)7)63(87)76(21)49(32-38(8)9)64(88)77(22)54(40(12)13)66(90)78(23)55(60(84)70-44)56(80)41(14)33-51-69-45-27-25-26-28-50(45)91-51/h25-28,35-44,46-49,53-56,80H,24,29-34H2,1-23H3,(H,67,82)(H,68,81)(H,70,84)(H,71,83)/t41-,42+,43-,44+,46+,47+,48+,49+,53+,54+,55+,56-/m1/s1.
What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1295.74 g/mol, XLogP of 4.16, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-3-(1,3-benzothiazol-2-yl)-1-hydroxy-2-methylpropyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 73333730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).