(1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene

C38H55ClO7 — CID 90309953

IUPAC(1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene
SMILESCCCCO[C@@H]1[C@@H](OCCCC)[C@H]2O[C@H](COC[C@H]3C[C@H]3COc3cc(Cl)c(Cc4ccc(OCC)cc4)cc32)[C@H]1OCCCC
InChIInChI=1S/C38H55ClO7/c1-5-9-16-42-36-34-25-40-23-28-20-29(28)24-45-33-22-32(39)27(19-26-12-14-30(15-13-26)41-8-4)21-31(33)35(46-34)37(43-17-10-6-2)38(36)44-18-11-7-3/h12-15,21-22,28-29,34-38H,5-11,16-20,23-25H2,1-4H3/t28-,29+,34-,35+,36-,37+,38+/m1/s1
InChIKeyJRLFKHGKRZUIKW-NFMSTIKSSA-N
MW659.30 g/mol
LogP8.37
Rot. Bonds16

About (1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene

(1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene (PubChem CID 90309953) has the molecular formula C38H55ClO7 and a molecular weight of 659.30 g/mol. Its IUPAC name is (1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene
PubChem CID90309953
Molecular FormulaC38H55ClO7
Molecular Weight659.30 g/mol
Exact Mass658.36
IUPAC Name(1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene
SMILESCCCCO[C@@H]1[C@@H](OCCCC)[C@H]2O[C@H](COC[C@H]3C[C@H]3COc3cc(Cl)c(Cc4ccc(OCC)cc4)cc32)[C@H]1OCCCC
InChIInChI=1S/C38H55ClO7/c1-5-9-16-42-36-34-25-40-23-28-20-29(28)24-45-33-22-32(39)27(19-26-12-14-30(15-13-26)41-8-4)21-31(33)35(46-34)37(43-17-10-6-2)38(36)44-18-11-7-3/h12-15,21-22,28-29,34-38H,5-11,16-20,23-25H2,1-4H3/t28-,29+,34-,35+,36-,37+,38+/m1/s1
InChIKeyJRLFKHGKRZUIKW-NFMSTIKSSA-N
XLogP8.37
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.30
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate
CID 89303672
[(2R,3R,4R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate
CID 90309955
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol
CID 144637106
(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
CID 126735493
5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol
CID 90308358
(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane
CID 89012348
(2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
CID 118974025
(3S)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 145042064
[(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol
CID 90308364
2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 89283894
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076982

Frequently Asked Questions

What is the IUPAC name of (1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene?
The IUPAC name of (1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene (CID 90309953) is (1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene.
What is the SMILES notation for (1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene?
The canonical SMILES for (1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene is CCCCO[C@@H]1[C@@H](OCCCC)[C@H]2O[C@H](COC[C@H]3C[C@H]3COc3cc(Cl)c(Cc4ccc(OCC)cc4)cc32)[C@H]1OCCCC.
What is the InChIKey of (1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene?
The InChIKey is JRLFKHGKRZUIKW-NFMSTIKSSA-N. The full InChI is InChI=1S/C38H55ClO7/c1-5-9-16-42-36-34-25-40-23-28-20-29(28)24-45-33-22-32(39)27(19-26-12-14-30(15-13-26)41-8-4)21-31(33)35(46-34)37(43-17-10-6-2)38(36)44-18-11-7-3/h12-15,21-22,28-29,34-38H,5-11,16-20,23-25H2,1-4H3/t28-,29+,34-,35+,36-,37+,38+/m1/s1.
What are the key properties of (1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene?
(1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene has a molecular weight of 659.30 g/mol, XLogP of 8.37, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,12S,16R,17R,18R,19S)-17,18,19-tributoxy-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatetracyclo[14.3.1.02,7.010,12]icosa-2(7),3,5-triene is sourced from PubChem (CID 90309953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).