4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one

C62H50O12 — CID 159642976

IUPAC4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
SMILESCc1ccc2c3c1[C@@H](O)C[C@H](O)C3=C1c3cccc(O)c3C(=O)CC12.Cc1ccc2c3c1[C@H](O)C[C@H](O)C3=C1c3cccc(O)c3C(=O)CC12.Oc1cccc2c(-c3ccc(O)c4c(O)cccc34)ccc(O)c12
InChIInChI=1S/2C21H18O4.C20H14O4/c2*1-9-5-6-10-12-7-14(23)19-11(3-2-4-13(19)22)18(12)21-16(25)8-15(24)17(9)20(10)21;21-15-5-1-3-13-11(7-9-17(23)19(13)15)12-8-10-18(24)20-14(12)4-2-6-16(20)22/h2*2-6,12,15-16,22,24-25H,7-8H2,1H3;1-10,21-24H/t12?,15-,16+;12?,15-,16-;/m10./s1
InChIKeyMQPAOCVQCUKUPT-FZWVGOOYSA-N
MW987.07 g/mol
LogP10.67
Rot. Bonds1

About 4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one

4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one (PubChem CID 159642976) has the molecular formula C62H50O12 and a molecular weight of 987.07 g/mol. Its IUPAC name is 4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one.

Molecular Properties

Compound Name4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
PubChem CID159642976
Molecular FormulaC62H50O12
Molecular Weight987.07 g/mol
Exact Mass986.33
IUPAC Name4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
SMILESCc1ccc2c3c1[C@@H](O)C[C@H](O)C3=C1c3cccc(O)c3C(=O)CC12.Cc1ccc2c3c1[C@H](O)C[C@H](O)C3=C1c3cccc(O)c3C(=O)CC12.Oc1cccc2c(-c3ccc(O)c4c(O)cccc34)ccc(O)c12
InChIInChI=1S/2C21H18O4.C20H14O4/c2*1-9-5-6-10-12-7-14(23)19-11(3-2-4-13(19)22)18(12)21-16(25)8-15(24)17(9)20(10)21;21-15-5-1-3-13-11(7-9-17(23)19(13)15)12-8-10-18(24)20-14(12)4-2-6-16(20)22/h2*2-6,12,15-16,22,24-25H,7-8H2,1H3;1-10,21-24H/t12?,15-,16+;12?,15-,16-;/m10./s1
InChIKeyMQPAOCVQCUKUPT-FZWVGOOYSA-N
XLogP10.67
TPSA236.44 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500987.07
LogP ≤ 510.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one with MolForge

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Related Compounds

(17R,19R)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
CID 23651308
(11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
CID 57333868
(10S,11R)-7,10,15,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaene-9,17-dione
CID 156581539
5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione
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CID 121000728
(4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one
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(9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione
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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one?
The IUPAC name of 4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one (CID 159642976) is 4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one.
What is the SMILES notation for 4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one?
The canonical SMILES for 4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one is Cc1ccc2c3c1[C@@H](O)C[C@H](O)C3=C1c3cccc(O)c3C(=O)CC12.Cc1ccc2c3c1[C@H](O)C[C@H](O)C3=C1c3cccc(O)c3C(=O)CC12.Oc1cccc2c(-c3ccc(O)c4c(O)cccc34)ccc(O)c12.
What is the InChIKey of 4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one?
The InChIKey is MQPAOCVQCUKUPT-FZWVGOOYSA-N. The full InChI is InChI=1S/2C21H18O4.C20H14O4/c2*1-9-5-6-10-12-7-14(23)19-11(3-2-4-13(19)22)18(12)21-16(25)8-15(24)17(9)20(10)21;21-15-5-1-3-13-11(7-9-17(23)19(13)15)12-8-10-18(24)20-14(12)4-2-6-16(20)22/h2*2-6,12,15-16,22,24-25H,7-8H2,1H3;1-10,21-24H/t12?,15-,16+;12?,15-,16-;/m10./s1.
What are the key properties of 4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one?
4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one has a molecular weight of 987.07 g/mol, XLogP of 10.67, 1 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol;(17R,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one;(17S,19S)-7,17,19-trihydroxy-15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one is sourced from PubChem (CID 159642976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).