(3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal

C29H39NO12S2 — CID 162932686

IUPAC(3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal
SMILESCOc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)C[C@H](CO)SSCC([C@H](CN)CC=O)[C@H](O)[C@@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H39NO12S2/c1-12-5-15-16(10-33)19(40-2)7-20-22(15)24(36)21(12)18(34)6-14(9-32)44-43-11-17(13(8-30)3-4-31)23(35)28-26(38)25(37)27(39)29(41-20)42-28/h4-5,7,13-14,17,23,25-29,32-33,35-39H,3,6,8-11,30H2,1-2H3/t13-,14+,17?,23-,25-,26-,27+,28-,29-/m0/s1
InChIKeyRFFPMQNCWIRJDI-HRWUYRCFSA-N
MW657.76 g/mol
LogP0.01
Rot. Bonds7

About (3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal

(3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal (PubChem CID 162932686) has the molecular formula C29H39NO12S2 and a molecular weight of 657.76 g/mol. Its IUPAC name is (3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal.

Molecular Properties

Compound Name(3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal
PubChem CID162932686
Molecular FormulaC29H39NO12S2
Molecular Weight657.76 g/mol
Exact Mass657.19
IUPAC Name(3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal
SMILESCOc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)C[C@H](CO)SSCC([C@H](CN)CC=O)[C@H](O)[C@@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H39NO12S2/c1-12-5-15-16(10-33)19(40-2)7-20-22(15)24(36)21(12)18(34)6-14(9-32)44-43-11-17(13(8-30)3-4-31)23(35)28-26(38)25(37)27(39)29(41-20)42-28/h4-5,7,13-14,17,23,25-29,32-33,35-39H,3,6,8-11,30H2,1-2H3/t13-,14+,17?,23-,25-,26-,27+,28-,29-/m0/s1
InChIKeyRFFPMQNCWIRJDI-HRWUYRCFSA-N
XLogP0.01
TPSA229.46 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 50.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal?
The IUPAC name of (3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal (CID 162932686) is (3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal.
What is the SMILES notation for (3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal?
The canonical SMILES for (3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal is COc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)C[C@H](CO)SSCC([C@H](CN)CC=O)[C@H](O)[C@@H]1O[C@H](O2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal?
The InChIKey is RFFPMQNCWIRJDI-HRWUYRCFSA-N. The full InChI is InChI=1S/C29H39NO12S2/c1-12-5-15-16(10-33)19(40-2)7-20-22(15)24(36)21(12)18(34)6-14(9-32)44-43-11-17(13(8-30)3-4-31)23(35)28-26(38)25(37)27(39)29(41-20)42-28/h4-5,7,13-14,17,23,25-29,32-33,35-39H,3,6,8-11,30H2,1-2H3/t13-,14+,17?,23-,25-,26-,27+,28-,29-/m0/s1.
What are the key properties of (3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal?
(3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal has a molecular weight of 657.76 g/mol, XLogP of 0.01, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-3-[(3R,4R,5S,6S,7S,8S,13R)-4,5,6,8,24-pentahydroxy-13,20-bis(hydroxymethyl)-21-methoxy-17-methyl-15-oxo-2,25-dioxa-11,12-dithiatetracyclo[14.6.2.13,7.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaen-9-yl]butanal is sourced from PubChem (CID 162932686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).