(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

C28H37ClO7 — CID 11685046

IUPAC(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
SMILESCC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)CC3C(C[C@H](Cl)[C@]4(O)CC=CC(=O)[C@]34C)C3CC[C@@](O)([C@@H]2C)[C@]31C
InChIInChI=1S/C28H37ClO7/c1-14-12-27(35-22(31)15(14)2)16(3)25(32)10-8-18-17-11-20(29)26(33)9-6-7-21(30)23(26,4)19(17)13-28(34,36-27)24(18,25)5/h6-7,16-20,32-34H,8-13H2,1-5H3/t16-,17?,18?,19?,20-,23-,24-,25+,26+,27+,28-/m0/s1
InChIKeyFDDHXZCTRDPLMO-IFQLKNJDSA-N
MW521.05 g/mol
LogP3.38
Rot. Bonds

About (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

(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 (PubChem CID 11685046) has the molecular formula C28H37ClO7 and a molecular weight of 521.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11685046
Molecular FormulaC28H37ClO7
Molecular Weight521.05 g/mol
Exact Mass520.22
IUPAC Name(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
SMILESCC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)CC3C(C[C@H](Cl)[C@]4(O)CC=CC(=O)[C@]34C)C3CC[C@@](O)([C@@H]2C)[C@]31C
InChIInChI=1S/C28H37ClO7/c1-14-12-27(35-22(31)15(14)2)16(3)25(32)10-8-18-17-11-20(29)26(33)9-6-7-21(30)23(26,4)19(17)13-28(34,36-27)24(18,25)5/h6-7,16-20,32-34H,8-13H2,1-5H3/t16-,17?,18?,19?,20-,23-,24-,25+,26+,27+,28-/m0/s1
InChIKeyFDDHXZCTRDPLMO-IFQLKNJDSA-N
XLogP3.38
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.05
LogP ≤ 53.38
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,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 with MolForge

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Related Compounds

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
(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
(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
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,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one
CID 154791068
(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
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-ene-9,13-dione
CID 91809632
(2R)-4,5-dimethyl-2-[(1S)-1-[(5R,6S,7R,8S,9S,10R,12S,13R,14S,17R)-5,6,7,12-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
CID 10814866
(5R,10R,14R)-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 146159231
[(5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate
CID 134139542

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)CC3C(C[C@H](Cl)[C@]4(O)CC=CC(=O)[C@]34C)C3CC[C@@](O)([C@@H]2C)[C@]31C.
What is the InChIKey of (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?
The InChIKey is FDDHXZCTRDPLMO-IFQLKNJDSA-N. The full InChI is InChI=1S/C28H37ClO7/c1-14-12-27(35-22(31)15(14)2)16(3)25(32)10-8-18-17-11-20(29)26(33)9-6-7-21(30)23(26,4)19(17)13-28(34,36-27)24(18,25)5/h6-7,16-20,32-34H,8-13H2,1-5H3/t16-,17?,18?,19?,20-,23-,24-,25+,26+,27+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 521.05 g/mol, XLogP of 3.38, 0 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,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 is sourced from PubChem (CID 11685046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).