1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione

C32H33NO5 — CID 162793613

IUPAC1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione
SMILESCOc1cc(CCC(=O)CC(=O)[C@@H]2C=Cc3[nH]ccc3[C@H]2C[C@@H]2C=Cc3c(O)cccc3CC2)ccc1O
InChIInChI=1S/C32H33NO5/c1-38-32-18-21(8-14-30(32)36)6-10-23(34)19-31(37)26-12-13-28-25(15-16-33-28)27(26)17-20-5-9-22-3-2-4-29(35)24(22)11-7-20/h2-4,7-8,11-16,18,20,26-27,33,35-36H,5-6,9-10,17,19H2,1H3/t20-,26+,27+/m0/s1
InChIKeyRJFCITYRZCHGLP-MHBGZZOHSA-N
MW511.62 g/mol
LogP5.99
Rot. Bonds9

About 1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione

1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione (PubChem CID 162793613) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is 1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione.

Molecular Properties

Compound Name1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione
PubChem CID162793613
Molecular FormulaC32H33NO5
Molecular Weight511.62 g/mol
Exact Mass511.24
IUPAC Name1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione
SMILESCOc1cc(CCC(=O)CC(=O)[C@@H]2C=Cc3[nH]ccc3[C@H]2C[C@@H]2C=Cc3c(O)cccc3CC2)ccc1O
InChIInChI=1S/C32H33NO5/c1-38-32-18-21(8-14-30(32)36)6-10-23(34)19-31(37)26-12-13-28-25(15-16-33-28)27(26)17-20-5-9-22-3-2-4-29(35)24(22)11-7-20/h2-4,7-8,11-16,18,20,26-27,33,35-36H,5-6,9-10,17,19H2,1H3/t20-,26+,27+/m0/s1
InChIKeyRJFCITYRZCHGLP-MHBGZZOHSA-N
XLogP5.99
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[(4R,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-6-[(1H-pyrrol-2-ylamino)methyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
CID 162797712
5-[4-hydroxy-3-methoxy-5-(methylaminomethyl)phenyl]-1-[(4S,5R)-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
CID 162794820
2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
CID 162794850
5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
CID 162821928
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione
CID 162801910
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
(9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione
CID 163099034
1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione
CID 24788937
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 156719126

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione?
The IUPAC name of 1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione (CID 162793613) is 1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione.
What is the SMILES notation for 1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione?
The canonical SMILES for 1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione is COc1cc(CCC(=O)CC(=O)[C@@H]2C=Cc3[nH]ccc3[C@H]2C[C@@H]2C=Cc3c(O)cccc3CC2)ccc1O.
What is the InChIKey of 1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione?
The InChIKey is RJFCITYRZCHGLP-MHBGZZOHSA-N. The full InChI is InChI=1S/C32H33NO5/c1-38-32-18-21(8-14-30(32)36)6-10-23(34)19-31(37)26-12-13-28-25(15-16-33-28)27(26)17-20-5-9-22-3-2-4-29(35)24(22)11-7-20/h2-4,7-8,11-16,18,20,26-27,33,35-36H,5-6,9-10,17,19H2,1H3/t20-,26+,27+/m0/s1.
What are the key properties of 1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione?
1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione has a molecular weight of 511.62 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione is sourced from PubChem (CID 162793613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).