(3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C70H107N13O13 — CID 153486968

About (3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 153486968) has the molecular formula C70H107N13O13 and a molecular weight of 1338.70 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 153486968
• Molecular Formula: C70H107N13O13
• Molecular Weight: 1338.70 g/mol
• Exact Mass: 1337.81
• IUPAC Name: (3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
• InChI: InChI=1S/C70H107N13O13/c1-40(2)32-51-66(92)81(16)55(35-47-26-20-18-21-27-47)63(89)73-52(36-48-38-71-50-29-23-22-28-49(48)50)67(93)82(17)56(34-42(5)6)69(95)77(12)39-58(86)78(13)44(9)61(87)76-60(46(11)84)64(90)74-53(68(94)83-30-24-19-25-31-83)37-57(85)75-59(43(7)8)70(96)79(14)45(10)65(91)80(15)54(33-41(3)4)62(88)72-51/h18,20-23,26-29,38,40-46,51-56,59-60,71,84H,19,24-25,30-37,39H2,1-17H3,(H,72,88)(H,73,89)(H,74,90)(H,75,85)(H,76,87)/t44-,45-,46+,51-,52-,53-,54-,55-,56-,59+,60-/m0/s1
• InChIKey: DPQLLEJUWWOGNY-AYHAYMOASA-N
• XLogP: 2.60
• TPSA: 323.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.70
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 153486968) is (3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O.

What is the InChIKey of (3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is DPQLLEJUWWOGNY-AYHAYMOASA-N. The full InChI is InChI=1S/C70H107N13O13/c1-40(2)32-51-66(92)81(16)55(35-47-26-20-18-21-27-47)63(89)73-52(36-48-38-71-50-29-23-22-28-49(48)50)67(93)82(17)56(34-42(5)6)69(95)77(12)39-58(86)78(13)44(9)61(87)76-60(46(11)84)64(90)74-53(68(94)83-30-24-19-25-31-83)37-57(85)75-59(43(7)8)70(96)79(14)45(10)65(91)80(15)54(33-41(3)4)62(88)72-51/h18,20-23,26-29,38,40-46,51-56,59-60,71,84H,19,24-25,30-37,39H2,1-17H3,(H,72,88)(H,73,89)(H,74,90)(H,75,85)(H,76,87)/t44-,45-,46+,51-,52-,53-,54-,55-,56-,59+,60-/m0/s1.

What are the key properties of (3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1338.70 g/mol, XLogP of 2.60, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 153486968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).