(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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 — IUPAC name, SMILES, InChIKey & properties

Name: (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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 123640287) has the molecular formula C72H132N12O13S and a molecular weight of 1405.99 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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	123640287
Molecular Formula	C72H132N12O13S
Molecular Weight	1405.99 g/mol
Exact Mass	1404.98
IUPAC Name	(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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
SMILES	CC=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCCCNCC(C)(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChI	InChI=1S/C72H132N12O13S/c1-28-30-33-47(13)59(85)58-63(89)76-50(29-2)65(91)82(25)55(40-98-35-32-31-34-73-41-71(16,17)18)68(94)81(24)54(39-72(19,20)97)62(88)77-56(45(9)10)69(95)78(21)51(36-42(3)4)61(87)74-48(14)60(86)75-49(15)64(90)79(22)52(37-43(5)6)66(92)80(23)53(38-44(7)8)67(93)83(26)57(46(11)12)70(96)84(58)27/h28,30,42-59,73,85,97H,29,31-41H2,1-27H3,(H,74,87)(H,75,86)(H,76,89)(H,77,88)/t47-,48+,49-,50+,51+,52+,53+,54+,55-,56+,57+,58+,59-/m1/s1
InChIKey	ZITGHTXOISQWSP-NRVWUBMZSA-N
XLogP	4.90
TPSA	311.06 Å²
H-Bond Donors	7
H-Bond Acceptors	15
Rotatable Bonds	23
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.99
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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 123640287) is (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCCCNCC(C)(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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 ZITGHTXOISQWSP-NRVWUBMZSA-N. The full InChI is InChI=1S/C72H132N12O13S/c1-28-30-33-47(13)59(85)58-63(89)76-50(29-2)65(91)82(25)55(40-98-35-32-31-34-73-41-71(16,17)18)68(94)81(24)54(39-72(19,20)97)62(88)77-56(45(9)10)69(95)78(21)51(36-42(3)4)61(87)74-48(14)60(86)75-49(15)64(90)79(22)52(37-43(5)6)66(92)80(23)53(38-44(7)8)67(93)83(26)57(46(11)12)70(96)84(58)27/h28,30,42-59,73,85,97H,29,31-41H2,1-27H3,(H,74,87)(H,75,86)(H,76,89)(H,77,88)/t47-,48+,49-,50+,51+,52+,53+,54+,55-,56+,57+,58+,59-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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?

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[4-(2,2-dimethylpropylamino)butylsulfanylmethyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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 123640287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).