(1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-dione

C76H130O20 — CID 163194452

About (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-dione

(1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-dione (PubChem CID 163194452) has the molecular formula C76H130O20 and a molecular weight of 1363.86 g/mol. Its IUPAC name is (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-dione.

Molecular Properties

• Compound Name: (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-dione
• PubChem CID: 163194452
• Molecular Formula: C76H130O20
• Molecular Weight: 1363.86 g/mol
• Exact Mass: 1362.92
• IUPAC Name: (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-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](OC)C[C@H](C)O4)OC(=O)/C(C)=C\C[C@H](O)C[C@@H]4C=CC[C@@H](C[C@H](OC)[C@@H](C)C(O)C[C@@H](O)[C@@H]2C)O4)O3)O[C@@H](C)C1
• InChI: InChI=1S/C76H130O20/c1-43-23-28-55(77)35-57-19-17-21-59(93-57)39-70(90-16)50(8)66(80)42-68(82)52(10)75(54(12)73(85)45(3)27-31-62-38-64(88-14)34-48(6)92-62)96-76(86)46(4)25-29-56(78)36-58-20-18-22-60(94-58)40-69(89-15)49(7)65(79)41-67(81)51(9)74(95-71(83)32-24-43)53(11)72(84)44(2)26-30-61-37-63(87-13)33-47(5)91-61/h17-20,23-25,32,44-45,47-70,72-75,77-82,84-85H,21-22,26-31,33-42H2,1-16H3/b32-24+,43-23+,46-25-/t44-,45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65?,66-,67+,68+,69-,70-,72-,73-,74+,75-/m0/s1
• InChIKey: PBOKTYWXRURPFG-WDSYLFESSA-N
• XLogP: 9.55
• TPSA: 288.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1363.86
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	8
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 (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-dione?

The IUPAC name of (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-dione (CID 163194452) is (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-dione.

What is the SMILES notation for (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-dione?

The canonical SMILES for (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-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](OC)C[C@H](C)O4)OC(=O)/C(C)=C\C[C@H](O)C[C@@H]4C=CC[C@@H](C[C@H](OC)[C@@H](C)C(O)C[C@@H](O)[C@@H]2C)O4)O3)O[C@@H](C)C1.

What is the InChIKey of (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-dione?

The InChIKey is PBOKTYWXRURPFG-WDSYLFESSA-N. The full InChI is InChI=1S/C76H130O20/c1-43-23-28-55(77)35-57-19-17-21-59(93-57)39-70(90-16)50(8)66(80)42-68(82)52(10)75(54(12)73(85)45(3)27-31-62-38-64(88-14)34-48(6)92-62)96-76(86)46(4)25-29-56(78)36-58-20-18-22-60(94-58)40-69(89-15)49(7)65(79)41-67(81)51(9)74(95-71(83)32-24-43)53(11)72(84)44(2)26-30-61-37-63(87-13)33-47(5)91-61/h17-20,23-25,32,44-45,47-70,72-75,77-82,84-85H,21-22,26-31,33-42H2,1-16H3/b32-24+,43-23+,46-25-/t44-,45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65?,66-,67+,68+,69-,70-,72-,73-,74+,75-/m0/s1.

What are the key properties of (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-dione?

(1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-dione has a molecular weight of 1363.86 g/mol, XLogP of 9.55, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5Z,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31R,32S,33R,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-dione is sourced from PubChem (CID 163194452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).