(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane

(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane (PubChem CID 160809936) has the molecular formula C73H109N6O21P and a molecular weight of 1437.67 g/mol. Its IUPAC name is (2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane.

Molecular Properties

Compound Name	(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane
PubChem CID	160809936
Molecular Formula	C73H109N6O21P
Molecular Weight	1437.67 g/mol
Exact Mass	1436.74
IUPAC Name	(2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane
SMILES	CC(C)C(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCc2c1nnn2C1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(C)C.P
InChI	InChI=1S/C73H106N6O21.H3P/c1-45(2)63(57(84)39-47(5)65(87)46(3)4)75-71(92)51(40-54(83)29-32-94-34-36-96-38-37-95-35-33-93-31-16-21-53(82)27-28-62(86)78-41-52-20-11-10-17-49(52)25-26-50-18-12-13-22-55(50)78)19-14-15-30-74-61(85)44-97-58-24-9-7-8-23-56-64(58)76-77-79(56)72-68(90)67(89)70(60(43-81)98-72)100-73-69(91)66(88)48(6)59(42-80)99-73;/h10-13,17-18,20,22,45-48,51,58-60,63,66-70,72-73,80-81,88-91H,7-9,14-16,19,21,23-24,27-44H2,1-6H3,(H,74,85)(H,75,92);1H3/t47-,48-,51+,58?,59-,60-,63+,66+,67-,68-,69-,70-,72?,73-;/m1./s1
InChIKey	SEELBNFEPSHFKD-QVDXTXPMSA-N
XLogP	3.94
TPSA	372.72 Å²
H-Bond Donors	8
H-Bond Acceptors	24
Rotatable Bonds	42
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.67
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Analyze (2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane?

The IUPAC name of (2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane (CID 160809936) is (2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane.

What is the SMILES notation for (2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane?

The canonical SMILES for (2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane is CC(C)C(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCc2c1nnn2C1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(C)C.P.

What is the InChIKey of (2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane?

The InChIKey is SEELBNFEPSHFKD-QVDXTXPMSA-N. The full InChI is InChI=1S/C73H106N6O21.H3P/c1-45(2)63(57(84)39-47(5)65(87)46(3)4)75-71(92)51(40-54(83)29-32-94-34-36-96-38-37-95-35-33-93-31-16-21-53(82)27-28-62(86)78-41-52-20-11-10-17-49(52)25-26-50-18-12-13-22-55(50)78)19-14-15-30-74-61(85)44-97-58-24-9-7-8-23-56-64(58)76-77-79(56)72-68(90)67(89)70(60(43-81)98-72)100-73-69(91)66(88)48(6)59(42-80)99-73;/h10-13,17-18,20,22,45-48,51,58-60,63,66-70,72-73,80-81,88-91H,7-9,14-16,19,21,23-24,27-44H2,1-6H3,(H,74,85)(H,75,92);1H3/t47-,48-,51+,58?,59-,60-,63+,66+,67-,68-,69-,70-,72?,73-;/m1./s1.

What are the key properties of (2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane?

Where does this data come from?

All data for (2S)-6-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-2-[4-[[2-[[1-[(3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]butyl]-4-oxo-N-[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]hexanamide;phosphane is sourced from PubChem (CID 160809936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).