(4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one

C28H37ClO7 — CID 102468797

IUPAC(4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one
SMILESCC1=C(C)C([C@H]2O[C@@]3(O)CC4C(C[C@H](Cl)[C@]5(O)CC=CC(=O)[C@]45C)C4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O
InChIInChI=1S/C28H37ClO7/c1-13-14(2)23(31)35-21(13)22-15(3)26(32)10-8-17-16-11-19(29)27(33)9-6-7-20(30)24(27,4)18(16)12-28(34,36-22)25(17,26)5/h6-7,15-19,21-22,32-34H,8-12H2,1-5H3/t15-,16?,17?,18?,19+,21?,22+,24+,25+,26-,27-,28+/m1/s1
InChIKeyHKTSJGOKYYETBF-VCRJHXSNSA-N
MW521.05 g/mol
LogP3.03
Rot. Bonds1

About (4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one

(4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one (PubChem CID 102468797) has the molecular formula C28H37ClO7 and a molecular weight of 521.05 g/mol. Its IUPAC name is (4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one.

Molecular Properties

Compound Name(4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one
PubChem CID102468797
Molecular FormulaC28H37ClO7
Molecular Weight521.05 g/mol
Exact Mass520.22
IUPAC Name(4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one
SMILESCC1=C(C)C([C@H]2O[C@@]3(O)CC4C(C[C@H](Cl)[C@]5(O)CC=CC(=O)[C@]45C)C4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O
InChIInChI=1S/C28H37ClO7/c1-13-14(2)23(31)35-21(13)22-15(3)26(32)10-8-17-16-11-19(29)27(33)9-6-7-20(30)24(27,4)18(16)12-28(34,36-22)25(17,26)5/h6-7,15-19,21-22,32-34H,8-12H2,1-5H3/t15-,16?,17?,18?,19+,21?,22+,24+,25+,26-,27-,28+/m1/s1
InChIKeyHKTSJGOKYYETBF-VCRJHXSNSA-N
XLogP3.03
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.05
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one with MolForge

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Related Compounds

(4S,5S,10R,13S,15S,16S,17R,20S)-4-chloro-5,13,17-trihydroxy-4',5',10,16,20-pentamethylspiro[14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-ene-15,2'-3H-pyran]-6',9-dione
CID 11685046
(1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one
CID 16681117
(2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one
CID 163116583
(2R)-3,4-dimethyl-2-[(1S,2R,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one
CID 46888730
5-chloro-4,13,17-trihydroxy-4',5',10,16,20-pentamethylspiro[14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-ene-15,2'-3H-pyran]-6',9-dione
CID 72984424
(1S,5R,6R,11R,14S,21S,22R)-5,6,22-trihydroxy-11,17,18,21-tetramethyl-15-oxaheptacyclo[12.11.0.01,22.02,25.03,12.06,11.014,19]pentacosa-8,17-diene-10,16,20-trione
CID 134176105
(1R,2S,5R,8S,9R,14R,15R,17R,18R,21S,24R,26S,27S)-15-chloro-5,14-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22-trione
CID 44559905
(1S,2S,4S,5S,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-[(2S,3R)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163042407
2-[(1R)-1-[(2S,4S,5S,10R,14S,15S)-5,15-dihydroxy-10,14-dimethyl-9-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-enyl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 143096772
(2R)-2-[(1S)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 10553985
(1R,5R,8R)-8-[(5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 71664733
(2R,7S,9R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 89409052

Frequently Asked Questions

What is the IUPAC name of (4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one?
The IUPAC name of (4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one (CID 102468797) is (4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one.
What is the SMILES notation for (4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one?
The canonical SMILES for (4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one is CC1=C(C)C([C@H]2O[C@@]3(O)CC4C(C[C@H](Cl)[C@]5(O)CC=CC(=O)[C@]45C)C4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O.
What is the InChIKey of (4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one?
The InChIKey is HKTSJGOKYYETBF-VCRJHXSNSA-N. The full InChI is InChI=1S/C28H37ClO7/c1-13-14(2)23(31)35-21(13)22-15(3)26(32)10-8-17-16-11-19(29)27(33)9-6-7-20(30)24(27,4)18(16)12-28(34,36-22)25(17,26)5/h6-7,15-19,21-22,32-34H,8-12H2,1-5H3/t15-,16?,17?,18?,19+,21?,22+,24+,25+,26-,27-,28+/m1/s1.
What are the key properties of (4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one?
(4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one has a molecular weight of 521.05 g/mol, XLogP of 3.03, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one is sourced from PubChem (CID 102468797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).