(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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 138647423) has the molecular formula C73H134N12O14S and a molecular weight of 1436.01 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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	138647423
Molecular Formula	C73H134N12O14S
Molecular Weight	1436.01 g/mol
Exact Mass	1434.99
IUPAC Name	(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCCN)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)[C@@H](SCCCOC2CCCCO2)N(C)C1=O
InChI	InChI=1S/C73H134N12O14S/c1-24-52-67(92)85(23)73(100-38-32-37-99-57-34-29-31-36-98-57)72(97)80(18)54(40-44(4)5)64(89)78-58(47(10)11)70(95)79(17)53(39-43(2)3)63(88)75-50(15)62(87)76-51(16)66(91)81(19)55(41-45(6)7)68(93)82(20)56(42-46(8)9)69(94)83(21)59(48(12)13)71(96)84(22)60(65(90)77-52)61(86)49(14)33-28-26-25-27-30-35-74/h43-61,73,86H,24-42,74H2,1-23H3,(H,75,88)(H,76,87)(H,77,90)(H,78,89)/t49-,50+,51-,52+,53+,54+,55+,56+,57?,58+,59+,60+,61-,73-/m1/s1
InChIKey	YUCGOYIFYFVIDC-HJBLPACNSA-N
XLogP	5.59
TPSA	323.28 Å²
H-Bond Donors	6
H-Bond Acceptors	16
Rotatable Bonds	26
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1436.01
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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 138647423) is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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)CCCCCCCN)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)[C@@H](SCCCOC2CCCCO2)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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 YUCGOYIFYFVIDC-HJBLPACNSA-N. The full InChI is InChI=1S/C73H134N12O14S/c1-24-52-67(92)85(23)73(100-38-32-37-99-57-34-29-31-36-98-57)72(97)80(18)54(40-44(4)5)64(89)78-58(47(10)11)70(95)79(17)53(39-43(2)3)63(88)75-50(15)62(87)76-51(16)66(91)81(19)55(41-45(6)7)68(93)82(20)56(42-46(8)9)69(94)83(21)59(48(12)13)71(96)84(22)60(65(90)77-52)61(86)49(14)33-28-26-25-27-30-35-74/h43-61,73,86H,24-42,74H2,1-23H3,(H,75,88)(H,76,87)(H,77,90)(H,78,89)/t49-,50+,51-,52+,53+,54+,55+,56+,57?,58+,59+,60+,61-,73-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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,27R,30S,33S)-33-[(1R,2R)-9-amino-1-hydroxy-2-methylnonyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-[3-(oxan-2-yloxy)propylsulfanyl]-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 138647423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).