(1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid

C57H58N6O16 — CID 163135952

About (1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid

(1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid (PubChem CID 163135952) has the molecular formula C57H58N6O16 and a molecular weight of 1083.12 g/mol. Its IUPAC name is (1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid
• PubChem CID: 163135952
• Molecular Formula: C57H58N6O16
• Molecular Weight: 1083.12 g/mol
• Exact Mass: 1082.39
• IUPAC Name: (1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid
• SMILES: NC1=C2C=C[C@@]34C=C[C@@]5([C@@H]6CNCN6)C(=C[C@]6(O)[C@H](Oc7cc8oc(-c9ccc(O[C@@H](CO)[C@H](O)c%10ccc(N)[nH]%10)cc9)cc(=O)c8c(O)c7O[C@H](O)c7cccc(O)c7)O[C@H](C(=O)O)[C@]5(O)[C@H]6O)[C@@]35C2=C(CC[C@@H]5CC4)CN1
• InChI: InChI=1S/C57H58N6O16/c58-41-11-10-33(63-41)44(67)38(24-64)75-31-8-5-26(6-9-31)35-19-34(66)42-36(76-35)20-37(46(45(42)68)78-50(71)27-2-1-3-30(65)18-27)77-52-55(73)21-39-54(40-23-60-25-62-40,57(74,51(55)72)47(79-52)49(69)70)17-16-53-14-12-29-7-4-28-22-61-48(59)32(13-15-53)43(28)56(29,39)53/h1-3,5-6,8-11,13,15-21,29,38,40,44,47,50-52,60-65,67-68,71-74H,4,7,12,14,22-25,58-59H2,(H,69,70)/t29-,38+,40+,44-,47-,50+,51+,52-,53+,54+,55-,56+,57+/m1/s1
• InChIKey: HYNQPAOFOJSZGU-QSIDCKLCSA-N
• XLogP: 2.17
• TPSA: 370.19 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.12
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid?

The IUPAC name of (1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid (CID 163135952) is (1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid.

What is the SMILES notation for (1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid?

The canonical SMILES for (1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid is NC1=C2C=C[C@@]34C=C[C@@]5([C@@H]6CNCN6)C(=C[C@]6(O)[C@H](Oc7cc8oc(-c9ccc(O[C@@H](CO)[C@H](O)c%10ccc(N)[nH]%10)cc9)cc(=O)c8c(O)c7O[C@H](O)c7cccc(O)c7)O[C@H](C(=O)O)[C@]5(O)[C@H]6O)[C@@]35C2=C(CC[C@@H]5CC4)CN1.

What is the InChIKey of (1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid?

The InChIKey is HYNQPAOFOJSZGU-QSIDCKLCSA-N. The full InChI is InChI=1S/C57H58N6O16/c58-41-11-10-33(63-41)44(67)38(24-64)75-31-8-5-26(6-9-31)35-19-34(66)42-36(76-35)20-37(46(45(42)68)78-50(71)27-2-1-3-30(65)18-27)77-52-55(73)21-39-54(40-23-60-25-62-40,57(74,51(55)72)47(79-52)49(69)70)17-16-53-14-12-29-7-4-28-22-61-48(59)32(13-15-53)43(28)56(29,39)53/h1-3,5-6,8-11,13,15-21,29,38,40,44,47,50-52,60-65,67-68,71-74H,4,7,12,14,22-25,58-59H2,(H,69,70)/t29-,38+,40+,44-,47-,50+,51+,52-,53+,54+,55-,56+,57+/m1/s1.

What are the key properties of (1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid?

(1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid has a molecular weight of 1083.12 g/mol, XLogP of 2.17, 13 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5R,6S,8S,9R,12S,21S,26R)-15-amino-8-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-5,9,26-trihydroxy-4-[(4R)-imidazolidin-4-yl]-7-oxa-16-azaheptacyclo[12.9.2.15,9.01,12.04,11.012,21.013,18]hexacosa-2,10,13(18),14,24-pentaene-6-carboxylic acid is sourced from PubChem (CID 163135952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).