(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C30H34N2O5S2 — CID 173468187

IUPAC(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC1(C)O[C@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CSc2nc3cccnc3s2)O1
InChIInChI=1S/C30H34N2O5S2/c1-27(2)36-23-13-19-18-8-7-16-12-17(33)9-10-28(16,3)24(18)21(34)14-29(19,4)30(23,37-27)22(35)15-38-26-32-20-6-5-11-31-25(20)39-26/h5-6,9-12,18-19,21,23-24,34H,7-8,13-15H2,1-4H3/t18?,19?,21?,23-,24?,28?,29?,30+/m0/s1
InChIKeyACGPGAKXGSFUPA-RDIRDRMMSA-N
MW566.75 g/mol
LogP5.13
Rot. Bonds4

About (4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 173468187) has the molecular formula C30H34N2O5S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is (4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID173468187
Molecular FormulaC30H34N2O5S2
Molecular Weight566.75 g/mol
Exact Mass566.19
IUPAC Name(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC1(C)O[C@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CSc2nc3cccnc3s2)O1
InChIInChI=1S/C30H34N2O5S2/c1-27(2)36-23-13-19-18-8-7-16-12-17(33)9-10-28(16,3)24(18)21(34)14-29(19,4)30(23,37-27)22(35)15-38-26-32-20-6-5-11-31-25(20)39-26/h5-6,9-12,18-19,21,23-24,34H,7-8,13-15H2,1-4H3/t18?,19?,21?,23-,24?,28?,29?,30+/m0/s1
InChIKeyACGPGAKXGSFUPA-RDIRDRMMSA-N
XLogP5.13
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-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

(1R,2S,4R,8S,9S,11S,12R,13R)-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 26604448
(1R,2S,4R,8S,9S,11S,12S,13R)-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 51892886
(1S,2S,4S,8S,9S,11S,12S,13R)-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 12882258
(1R,2R,4R,8S,9S,11R,12R,13R)-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 11873242
N-[2-[(4R,8S,11S)-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]-2-oxoethyl]quinoxaline-6-carboxamide
CID 58362931
2-[(1S,2S,4R,8S,9S,11S,12S,13R)-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]-2-oxoacetaldehyde
CID 154572820
(4R,8S)-11-hydroxy-8-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 158615379
disodium;[2-[(4S,8S,9S,13R)-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]-2-oxoethyl] phosphate
CID 122361572
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-8-(2-pyridin-2-ylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 59445543
(4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 158102366
butanal;(1S,2S,4R,8S,9S,11S,12S,13R)-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 88830845
N-[2-[(4S,8S,11S)-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]-2-oxoethyl]morpholine-4-sulfonamide
CID 58362796

Frequently Asked Questions

What is the IUPAC name of (4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 173468187) is (4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC1(C)O[C@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CSc2nc3cccnc3s2)O1.
What is the InChIKey of (4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is ACGPGAKXGSFUPA-RDIRDRMMSA-N. The full InChI is InChI=1S/C30H34N2O5S2/c1-27(2)36-23-13-19-18-8-7-16-12-17(33)9-10-28(16,3)24(18)21(34)14-29(19,4)30(23,37-27)22(35)15-38-26-32-20-6-5-11-31-25(20)39-26/h5-6,9-12,18-19,21,23-24,34H,7-8,13-15H2,1-4H3/t18?,19?,21?,23-,24?,28?,29?,30+/m0/s1.
What are the key properties of (4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 566.75 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-8-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 173468187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).