(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone — IUPAC name, SMILES, InChIKey & properties

Name: (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-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 (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 158972594) has the molecular formula C77H131N13O14 and a molecular weight of 1462.97 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

Compound Name	(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
PubChem CID	158972594
Molecular Formula	C77H131N13O14
Molecular Weight	1462.97 g/mol
Exact Mass	1461.99
IUPAC Name	(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-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)CCCCCn2nnc3ccccc32)NC(=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)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O
InChI	InChI=1S/C77H131N13O14/c1-23-57-75(100)83(17)54(15)73(98)88(22)67(55(16)104-38-30-29-34-89-36-39-103-40-37-89)64(92)45-56(49(8)9)74(99)84(18)60(41-46(2)3)63(91)44-52(13)69(94)78-53(14)72(97)85(19)61(42-47(4)5)76(101)86(20)62(43-48(6)7)77(102)87(21)66(50(10)11)71(96)80-65(70(95)79-57)68(93)51(12)31-25-24-28-35-90-59-33-27-26-32-58(59)81-82-90/h26-27,32-33,46-57,60-62,65-68,93H,23-25,28-31,34-45H2,1-22H3,(H,78,94)(H,79,95)(H,80,96)/t51-,52-,53-,54-,55-,56+,57+,60+,61+,62+,65+,66+,67+,68-/m1/s1
InChIKey	VPSQEMZZDKSXSU-KHUPKGGQSA-N
XLogP	6.01
TPSA	315.94 Å²
H-Bond Donors	4
H-Bond Acceptors	18
Rotatable Bonds	24
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.97
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Analyze (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-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 (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 158972594) is (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-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)CCCCCn2nnc3ccccc32)NC(=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)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is VPSQEMZZDKSXSU-KHUPKGGQSA-N. The full InChI is InChI=1S/C77H131N13O14/c1-23-57-75(100)83(17)54(15)73(98)88(22)67(55(16)104-38-30-29-34-89-36-39-103-40-37-89)64(92)45-56(49(8)9)74(99)84(18)60(41-46(2)3)63(91)44-52(13)69(94)78-53(14)72(97)85(19)61(42-47(4)5)76(101)86(20)62(43-48(6)7)77(102)87(21)66(50(10)11)71(96)80-65(70(95)79-57)68(93)51(12)31-25-24-28-35-90-59-33-27-26-32-58(59)81-82-90/h26-27,32-33,46-57,60-62,65-68,93H,23-25,28-31,34-45H2,1-22H3,(H,78,94)(H,79,95)(H,80,96)/t51-,52-,53-,54-,55-,56+,57+,60+,61+,62+,65+,66+,67+,68-/m1/s1.

What are the key properties of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzotriazol-1-yl)-1-hydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 158972594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).