(2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C37H37N3O13 — CID 162802013

IUPAC(2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(N)=NC[C@]1(O)[C@H](O)[C@@H](C(=O)O)O[C@@H](Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5[C@H]5CCC[C@H](O)[C@@H]45)cc(=O)c3c(O)c2O)[C@@H]1O
InChIInChI=1S/C37H37N3O13/c38-36(39)40-14-37(50)32(46)31(34(48)49)53-35(33(37)47)52-26-13-25-28(30(45)29(26)44)23(43)12-24(51-25)18-9-8-16(41)11-20(18)21-10-15-4-1-2-5-17(15)19-6-3-7-22(42)27(19)21/h1-2,4-5,8-13,19,22,27,31-33,35,41-42,44-47,50H,3,6-7,14H2,(H,48,49)(H4,38,39,40)/t19-,22+,27-,31+,32-,33+,35-,37+/m1/s1
InChIKeyGJBADPKRTMGOTC-RGVRHIHHSA-N
MW731.71 g/mol
LogP1.29
Rot. Bonds7

About (2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162802013) has the molecular formula C37H37N3O13 and a molecular weight of 731.71 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162802013
Molecular FormulaC37H37N3O13
Molecular Weight731.71 g/mol
Exact Mass731.23
IUPAC Name(2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(N)=NC[C@]1(O)[C@H](O)[C@@H](C(=O)O)O[C@@H](Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5[C@H]5CCC[C@H](O)[C@@H]45)cc(=O)c3c(O)c2O)[C@@H]1O
InChIInChI=1S/C37H37N3O13/c38-36(39)40-14-37(50)32(46)31(34(48)49)53-35(33(37)47)52-26-13-25-28(30(45)29(26)44)23(43)12-24(51-25)18-9-8-16(41)11-20(18)21-10-15-4-1-2-5-17(15)19-6-3-7-22(42)27(19)21/h1-2,4-5,8-13,19,22,27,31-33,35,41-42,44-47,50H,3,6-7,14H2,(H,48,49)(H4,38,39,40)/t19-,22+,27-,31+,32-,33+,35-,37+/m1/s1
InChIKeyGJBADPKRTMGOTC-RGVRHIHHSA-N
XLogP1.29
TPSA291.98 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.71
LogP ≤ 51.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162802013) is (2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is NC(N)=NC[C@]1(O)[C@H](O)[C@@H](C(=O)O)O[C@@H](Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5[C@H]5CCC[C@H](O)[C@@H]45)cc(=O)c3c(O)c2O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GJBADPKRTMGOTC-RGVRHIHHSA-N. The full InChI is InChI=1S/C37H37N3O13/c38-36(39)40-14-37(50)32(46)31(34(48)49)53-35(33(37)47)52-26-13-25-28(30(45)29(26)44)23(43)12-24(51-25)18-9-8-16(41)11-20(18)21-10-15-4-1-2-5-17(15)19-6-3-7-22(42)27(19)21/h1-2,4-5,8-13,19,22,27,31-33,35,41-42,44-47,50H,3,6-7,14H2,(H,48,49)(H4,38,39,40)/t19-,22+,27-,31+,32-,33+,35-,37+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 731.71 g/mol, XLogP of 1.29, 7 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-6-[2-[2-[(4bS,8S,8aR)-8-hydroxy-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl]-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162802013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).