(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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

C70H125N13O15 — CID 123678786

About (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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 123678786) has the molecular formula C70H125N13O15 and a molecular weight of 1388.85 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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: 123678786
• Molecular Formula: C70H125N13O15
• Molecular Weight: 1388.85 g/mol
• Exact Mass: 1387.94
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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: C=CCOC(C)(C)C[C@H]1C(=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)N(C)[C@@H]([C@H](O)[C@H](C)CC=CC)C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CC(CN(C)C)[N+](=O)[O-])C(=O)N1C
• InChI: InChI=1S/C70H125N13O15/c1-28-31-32-45(14)58(84)57-62(88)73-49(30-3)64(90)78(23)53(37-48(83(96)97)39-75(19)20)66(92)80(25)54(38-70(17,18)98-33-29-2)61(87)74-55(43(10)11)68(94)76(21)50(34-40(4)5)60(86)71-46(15)59(85)72-47(16)63(89)77(22)51(35-41(6)7)65(91)79(24)52(36-42(8)9)67(93)81(26)56(44(12)13)69(95)82(57)27/h28-29,31,40-58,84H,2,30,32-39H2,1,3-27H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/t45-,46+,47-,48?,49+,50+,51+,52+,53-,54+,55+,56+,57+,58-/m1/s1
• InChIKey: QABWNSZQCFBDMN-ACIXDSIBSA-N
• XLogP: 3.56
• TPSA: 334.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1388.85
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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 123678786) is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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 C=CCOC(C)(C)C[C@H]1C(=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)N(C)[C@@H]([C@H](O)[C@H](C)CC=CC)C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CC(CN(C)C)[N+](=O)[O-])C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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 QABWNSZQCFBDMN-ACIXDSIBSA-N. The full InChI is InChI=1S/C70H125N13O15/c1-28-31-32-45(14)58(84)57-62(88)73-49(30-3)64(90)78(23)53(37-48(83(96)97)39-75(19)20)66(92)80(25)54(38-70(17,18)98-33-29-2)61(87)74-55(43(10)11)68(94)76(21)50(34-40(4)5)60(86)71-46(15)59(85)72-47(16)63(89)77(22)51(35-41(6)7)65(91)79(24)52(36-42(8)9)67(93)81(26)56(44(12)13)69(95)82(57)27/h28-29,31,40-58,84H,2,30,32-39H2,1,3-27H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/t45-,46+,47-,48?,49+,50+,51+,52+,53-,54+,55+,56+,57+,58-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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 has a molecular weight of 1388.85 g/mol, XLogP of 3.56, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[3-(dimethylamino)-2-nitropropyl]-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-24-(2-methyl-2-prop-2-enoxypropyl)-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 123678786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).