(4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C23H29ClF2O4S — CID 173452765

IUPAC(4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC1=C[C@@]2(C)C(=C(Cl)C1=O)[C@@H](F)CC1C3C[C@H]4OC(C)(C)O[C@@]4(S)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C23H29ClF2O4S/c1-10-8-21(5)16(17(24)18(10)28)13(25)6-12-11-7-15-23(31,30-19(2,3)29-15)20(11,4)9-14(27)22(12,21)26/h8,11-15,27,31H,6-7,9H2,1-5H3/t11?,12?,13-,14-,15+,20-,21-,22-,23-/m0/s1
InChIKeyBBCCGPYDJVALPE-DMDNVRCZSA-N
MW475.00 g/mol
LogP4.65
Rot. Bonds

About (4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 173452765) has the molecular formula C23H29ClF2O4S and a molecular weight of 475.00 g/mol. Its IUPAC name is (4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID173452765
Molecular FormulaC23H29ClF2O4S
Molecular Weight475.00 g/mol
Exact Mass474.14
IUPAC Name(4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC1=C[C@@]2(C)C(=C(Cl)C1=O)[C@@H](F)CC1C3C[C@H]4OC(C)(C)O[C@@]4(S)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C23H29ClF2O4S/c1-10-8-21(5)16(17(24)18(10)28)13(25)6-12-11-7-15-23(31,30-19(2,3)29-15)20(11,4)9-14(27)22(12,21)26/h8,11-15,27,31H,6-7,9H2,1-5H3/t11?,12?,13-,14-,15+,20-,21-,22-,23-/m0/s1
InChIKeyBBCCGPYDJVALPE-DMDNVRCZSA-N
XLogP4.65
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816426
O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 88803900
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12,17,19-trifluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 23235842
(1S,2S,4R,8S,9S,11S,12R,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 143856978
(4R,8S,11S,12R,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 58653066
O-ethyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,17,19-trifluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 88764706
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-[(2E)-2-methoxyiminoacetyl]-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 87765350
(1S,2S,4S,8S,9S,11S,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 6602170
(1S,2S,4R,8S,9R,11R,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 129453210
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-N,N,6,6,9,13-hexamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide
CID 171092331
7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid
CID 22812250
diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
CID 10579025

Frequently Asked Questions

What is the IUPAC name of (4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 173452765) is (4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC1=C[C@@]2(C)C(=C(Cl)C1=O)[C@@H](F)CC1C3C[C@H]4OC(C)(C)O[C@@]4(S)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of (4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is BBCCGPYDJVALPE-DMDNVRCZSA-N. The full InChI is InChI=1S/C23H29ClF2O4S/c1-10-8-21(5)16(17(24)18(10)28)13(25)6-12-11-7-15-23(31,30-19(2,3)29-15)20(11,4)9-14(27)22(12,21)26/h8,11-15,27,31H,6-7,9H2,1-5H3/t11?,12?,13-,14-,15+,20-,21-,22-,23-/m0/s1.
What are the key properties of (4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 475.00 g/mol, XLogP of 4.65, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 173452765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).