(17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

C27H30N2O4S2 — CID 58362837

IUPAC(17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESCC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2cccnc2s1
InChIInChI=1S/C27H30N2O4S2/c1-25-9-7-16(30)12-15(25)5-6-17-18-8-10-27(33,26(18,2)13-20(31)22(17)25)21(32)14-34-24-29-19-4-3-11-28-23(19)35-24/h3-4,11-12,17-18,22,33H,5-10,13-14H2,1-2H3/t17?,18?,22?,25?,26?,27-/m0/s1
InChIKeyGSXQFZIWIKEFOK-CPBKTRSTSA-N
MW510.68 g/mol
LogP4.79
Rot. Bonds4

About (17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

(17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 58362837) has the molecular formula C27H30N2O4S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is (17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID58362837
Molecular FormulaC27H30N2O4S2
Molecular Weight510.68 g/mol
Exact Mass510.16
IUPAC Name(17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESCC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2cccnc2s1
InChIInChI=1S/C27H30N2O4S2/c1-25-9-7-16(30)12-15(25)5-6-17-18-8-10-27(33,26(18,2)13-20(31)22(17)25)21(32)14-34-24-29-19-4-3-11-28-23(19)35-24/h3-4,11-12,17-18,22,33H,5-10,13-14H2,1-2H3/t17?,18?,22?,25?,26?,27-/m0/s1
InChIKeyGSXQFZIWIKEFOK-CPBKTRSTSA-N
XLogP4.79
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Analyze (17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 58363065
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70689840
[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70621348
(17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 58480579
[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 57252732
(8S,9S,10R,11S,13S,14S,17R)-17-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70687805
(17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(5-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 161348265
3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 99572880
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate
CID 70424637

Frequently Asked Questions

What is the IUPAC name of (17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (CID 58362837) is (17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2cccnc2s1.
What is the InChIKey of (17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is GSXQFZIWIKEFOK-CPBKTRSTSA-N. The full InChI is InChI=1S/C27H30N2O4S2/c1-25-9-7-16(30)12-15(25)5-6-17-18-8-10-27(33,26(18,2)13-20(31)22(17)25)21(32)14-34-24-29-19-4-3-11-28-23(19)35-24/h3-4,11-12,17-18,22,33H,5-10,13-14H2,1-2H3/t17?,18?,22?,25?,26?,27-/m0/s1.
What are the key properties of (17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
(17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 510.68 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-hydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 58362837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).