(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzimidazol-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-(benzimidazol-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-(benzimidazol-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-(benzimidazol-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 159306675) has the molecular formula C78H132N12O14 and a molecular weight of 1461.98 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzimidazol-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-(benzimidazol-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	159306675
Molecular Formula	C78H132N12O14
Molecular Weight	1461.98 g/mol
Exact Mass	1461.00
IUPAC Name	(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzimidazol-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)CCCCCn2cnc3ccccc32)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/C78H132N12O14/c1-23-58-76(100)83(17)55(15)74(98)88(22)68(56(16)104-38-30-29-34-89-36-39-103-40-37-89)65(92)45-57(50(8)9)75(99)84(18)61(41-47(2)3)64(91)44-53(13)70(94)80-54(14)73(97)85(19)62(42-48(4)5)77(101)86(20)63(43-49(6)7)78(102)87(21)67(51(10)11)72(96)82-66(71(95)81-58)69(93)52(12)31-25-24-28-35-90-46-79-59-32-26-27-33-60(59)90/h26-27,32-33,46-58,61-63,66-69,93H,23-25,28-31,34-45H2,1-22H3,(H,80,94)(H,81,95)(H,82,96)/t52-,53-,54-,55-,56-,57+,58+,61+,62+,63+,66+,67+,68+,69-/m1/s1
InChIKey	GXHYHSUKYQDSMY-XBWOSDLXSA-N
XLogP	6.61
TPSA	303.05 Å²
H-Bond Donors	4
H-Bond Acceptors	17
Rotatable Bonds	24
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.98
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-(benzimidazol-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-(benzimidazol-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-(benzimidazol-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 159306675) is (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzimidazol-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-(benzimidazol-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-(benzimidazol-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)CCCCCn2cnc3ccccc32)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-(benzimidazol-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 GXHYHSUKYQDSMY-XBWOSDLXSA-N. The full InChI is InChI=1S/C78H132N12O14/c1-23-58-76(100)83(17)55(15)74(98)88(22)68(56(16)104-38-30-29-34-89-36-39-103-40-37-89)65(92)45-57(50(8)9)75(99)84(18)61(41-47(2)3)64(91)44-53(13)70(94)80-54(14)73(97)85(19)62(42-48(4)5)77(101)86(20)63(43-49(6)7)78(102)87(21)67(51(10)11)72(96)82-66(71(95)81-58)69(93)52(12)31-25-24-28-35-90-46-79-59-32-26-27-33-60(59)90/h26-27,32-33,46-58,61-63,66-69,93H,23-25,28-31,34-45H2,1-22H3,(H,80,94)(H,81,95)(H,82,96)/t52-,53-,54-,55-,56-,57+,58+,61+,62+,63+,66+,67+,68+,69-/m1/s1.

What are the key properties of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-7-(benzimidazol-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-(benzimidazol-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 159306675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).