(7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one

C62H109NO21 — CID 163147485

About (7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one

(7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one (PubChem CID 163147485) has the molecular formula C62H109NO21 and a molecular weight of 1204.54 g/mol. Its IUPAC name is (7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one.

Molecular Properties

• Compound Name: (7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one
• PubChem CID: 163147485
• Molecular Formula: C62H109NO21
• Molecular Weight: 1204.54 g/mol
• Exact Mass: 1203.75
• IUPAC Name: (7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one
• SMILES: CC1=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)CCC=C[C@H](C)[C@H](O)C=C[C@@H](C)[C@@H](O)C(C)=C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C=CC[C@H]([C@H](C)[C@H](O)CCCN)OC1=O
• InChI: InChI=1S/C62H109NO21/c1-32-16-11-12-20-47(70)38(7)55(75)33(2)17-13-18-35(4)61(81)82-51(37(6)46(69)21-15-25-63)22-14-19-42(65)27-43(66)28-48(71)39(8)56(76)40(9)49(72)29-44(67)30-50(73)41(10)57(77)52(26-36(5)54(74)34(3)23-24-45(32)68)83-62-60(80)59(79)58(78)53(31-64)84-62/h11,13-14,16-19,23-24,26,32-34,37-60,62,64-80H,12,15,20-22,25,27-31,63H2,1-10H3/t32-,33-,34+,37+,38+,39+,40-,41+,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58+,59-,60-,62-/m0/s1
• InChIKey: MCROUBPJZPOSSF-WMJXCCGQSA-N
• XLogP: 0.46
• TPSA: 414.69 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.54
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one?

The IUPAC name of (7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one (CID 163147485) is (7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one.

What is the SMILES notation for (7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one?

The canonical SMILES for (7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one is CC1=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)CCC=C[C@H](C)[C@H](O)C=C[C@@H](C)[C@@H](O)C(C)=C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)C=CC[C@H]([C@H](C)[C@H](O)CCCN)OC1=O.

What is the InChIKey of (7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one?

The InChIKey is MCROUBPJZPOSSF-WMJXCCGQSA-N. The full InChI is InChI=1S/C62H109NO21/c1-32-16-11-12-20-47(70)38(7)55(75)33(2)17-13-18-35(4)61(81)82-51(37(6)46(69)21-15-25-63)22-14-19-42(65)27-43(66)28-48(71)39(8)56(76)40(9)49(72)29-44(67)30-50(73)41(10)57(77)52(26-36(5)54(74)34(3)23-24-45(32)68)83-62-60(80)59(79)58(78)53(31-64)84-62/h11,13-14,16-19,23-24,26,32-34,37-60,62,64-80H,12,15,20-22,25,27-31,63H2,1-10H3/t32-,33-,34+,37+,38+,39+,40-,41+,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58+,59-,60-,62-/m0/s1.

What are the key properties of (7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one?

(7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one has a molecular weight of 1204.54 g/mol, XLogP of 0.46, 8 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8S,9R,10R,15S,16R,19R,20R,23R,24S,25R,26R,28R,30S,31S,32R,33R,34S,36S,38R,42R)-42-[(2R,3R)-6-amino-3-hydroxyhexan-2-yl]-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one is sourced from PubChem (CID 163147485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).