(3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione

C77H130O20 — CID 163104555

About (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione

(3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione (PubChem CID 163104555) has the molecular formula C77H130O20 and a molecular weight of 1375.87 g/mol. Its IUPAC name is (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione.

Molecular Properties

• Compound Name: (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione
• PubChem CID: 163104555
• Molecular Formula: C77H130O20
• Molecular Weight: 1375.87 g/mol
• Exact Mass: 1374.92
• IUPAC Name: (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione
• SMILES: CO[C@@H]1C[C@@H](CC[C@@H](C)[C@H](O)[C@@H](C)[C@@H]2OC(=O)/C=C\C(C)=C\C[C@H](O)C[C@@H]3C=CC[C@H](C[C@@H](OC)[C@@H](C)[C@@H](O)C[C@H](O)[C@H](C)[C@H]([C@H](C)[C@H](O)[C@H](C)CC[C@@H]4C[C@H](O)C[C@H](C)O4)OC(=O)/C=C\C(C)=C\C[C@@H](O)CC4=CCC[C@H](C[C@H](OC)[C@H](C)[C@H](O)C[C@H](O)[C@@H]2C)O4)O3)O[C@@H](C)C1
• InChI: InChI=1S/C77H130O20/c1-44-22-28-56(78)36-59-19-17-21-62(95-59)41-71(91-15)51(8)67(82)43-69(84)53(10)77(55(12)75(88)47(4)27-31-64-39-65(89-13)35-49(6)93-64)97-73(86)33-25-45(2)23-29-57(79)37-60-18-16-20-61(94-60)40-70(90-14)50(7)66(81)42-68(83)52(9)76(96-72(85)32-24-44)54(11)74(87)46(3)26-30-63-38-58(80)34-48(5)92-63/h16,18-19,22-25,32-33,46-58,60-71,74-84,87-88H,17,20-21,26-31,34-43H2,1-15H3/b32-24-,33-25-,44-22+,45-23+/t46-,47-,48+,49+,50+,51-,52+,53+,54-,55-,56-,57+,58-,60+,61-,62-,63-,64-,65+,66+,67-,68+,69+,70-,71+,74-,75+,76-,77-/m1/s1
• InChIKey: JHJBENWDNPVGHA-NQGZVSBXSA-N
• XLogP: 9.80
• TPSA: 299.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1375.87
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione?

The IUPAC name of (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione (CID 163104555) is (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione.

What is the SMILES notation for (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione?

The canonical SMILES for (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione is CO[C@@H]1C[C@@H](CC[C@@H](C)[C@H](O)[C@@H](C)[C@@H]2OC(=O)/C=C\C(C)=C\C[C@H](O)C[C@@H]3C=CC[C@H](C[C@@H](OC)[C@@H](C)[C@@H](O)C[C@H](O)[C@H](C)[C@H]([C@H](C)[C@H](O)[C@H](C)CC[C@@H]4C[C@H](O)C[C@H](C)O4)OC(=O)/C=C\C(C)=C\C[C@@H](O)CC4=CCC[C@H](C[C@H](OC)[C@H](C)[C@H](O)C[C@H](O)[C@@H]2C)O4)O3)O[C@@H](C)C1.

What is the InChIKey of (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione?

The InChIKey is JHJBENWDNPVGHA-NQGZVSBXSA-N. The full InChI is InChI=1S/C77H130O20/c1-44-22-28-56(78)36-59-19-17-21-62(95-59)41-71(91-15)51(8)67(82)43-69(84)53(10)77(55(12)75(88)47(4)27-31-64-39-65(89-13)35-49(6)93-64)97-73(86)33-25-45(2)23-29-57(79)37-60-18-16-20-61(94-60)40-70(90-14)50(7)66(81)42-68(83)52(9)76(96-72(85)32-24-44)54(11)74(87)46(3)26-30-63-38-58(80)34-48(5)92-63/h16,18-19,22-25,32-33,46-58,60-71,74-84,87-88H,17,20-21,26-31,34-43H2,1-15H3/b32-24-,33-25-,44-22+,45-23+/t46-,47-,48+,49+,50+,51-,52+,53+,54-,55-,56-,57+,58-,60+,61-,62-,63-,64-,65+,66+,67-,68+,69+,70-,71+,74-,75+,76-,77-/m1/s1.

What are the key properties of (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione?

(3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione has a molecular weight of 1375.87 g/mol, XLogP of 9.80, 15 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione is sourced from PubChem (CID 163104555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).