(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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

C73H130N12O13S — CID 140773659

About (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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 140773659) has the molecular formula C73H130N12O13S and a molecular weight of 1415.98 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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: 140773659
• Molecular Formula: C73H130N12O13S
• Molecular Weight: 1415.98 g/mol
• Exact Mass: 1414.96
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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)C/C=C/C)C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCCN2CCCCC2)C(=O)N1C
• InChI: InChI=1S/C73H130N12O13S/c1-26-29-34-49(14)60(86)59-64(90)76-52(28-3)66(92)84(25)72(99-39-33-37-85-35-31-30-32-36-85)71(97)81(22)56(43-73(17,18)98-38-27-2)63(89)77-57(47(10)11)69(95)78(19)53(40-44(4)5)62(88)74-50(15)61(87)75-51(16)65(91)79(20)54(41-45(6)7)67(93)80(21)55(42-46(8)9)68(94)82(23)58(48(12)13)70(96)83(59)24/h26-27,29,44-60,72,86H,2,28,30-43H2,1,3-25H3,(H,74,88)(H,75,87)(H,76,90)(H,77,89)/b29-26+/t49-,50+,51-,52+,53+,54+,55+,56+,57+,58+,59+,60-,72-/m1/s1
• InChIKey: NCITTXRHRRLXSW-ZHRJVMSHSA-N
• XLogP: 5.53
• TPSA: 291.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.98
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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 140773659) is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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)C/C=C/C)C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCCN2CCCCC2)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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 NCITTXRHRRLXSW-ZHRJVMSHSA-N. The full InChI is InChI=1S/C73H130N12O13S/c1-26-29-34-49(14)60(86)59-64(90)76-52(28-3)66(92)84(25)72(99-39-33-37-85-35-31-30-32-36-85)71(97)81(22)56(43-73(17,18)98-38-27-2)63(89)77-57(47(10)11)69(95)78(19)53(40-44(4)5)62(88)74-50(15)61(87)75-51(16)65(91)79(20)54(41-45(6)7)67(93)80(21)55(42-46(8)9)68(94)82(23)58(48(12)13)70(96)83(59)24/h26-27,29,44-60,72,86H,2,28,30-43H2,1,3-25H3,(H,74,88)(H,75,87)(H,76,90)(H,77,89)/b29-26+/t49-,50+,51-,52+,53+,54+,55+,56+,57+,58+,59+,60-,72-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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 1415.98 g/mol, XLogP of 5.53, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,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)-27-(3-piperidin-1-ylpropylsulfanyl)-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 140773659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).