(17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one

C31H42N4O5S — CID 70876840

IUPAC(17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one
SMILESCN1CCC[C@@]2(O)COC3=C(CCC=C3)c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS(=O)(=O)N(C)CC1
InChIInChI=1S/C31H42N4O5S/c1-33-16-8-15-31(37)20-35-26-19-23(30(36)32-41(38,39)34(2)18-17-33)13-14-24(26)28(22-9-4-3-5-10-22)29(35)25-11-6-7-12-27(25)40-21-31/h7,12-14,19,22,37H,3-6,8-11,15-18,20-21H2,1-2H3,(H,32,36)/t31-/m0/s1
InChIKeyJVVCRZDRNPWBNN-HKBQPEDESA-N
MW582.77 g/mol
LogP4.14
Rot. Bonds1

About (17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one

(17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one (PubChem CID 70876840) has the molecular formula C31H42N4O5S and a molecular weight of 582.77 g/mol. Its IUPAC name is (17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one.

Molecular Properties

Compound Name(17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one
PubChem CID70876840
Molecular FormulaC31H42N4O5S
Molecular Weight582.77 g/mol
Exact Mass582.29
IUPAC Name(17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one
SMILESCN1CCC[C@@]2(O)COC3=C(CCC=C3)c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS(=O)(=O)N(C)CC1
InChIInChI=1S/C31H42N4O5S/c1-33-16-8-15-31(37)20-35-26-19-23(30(36)32-41(38,39)34(2)18-17-33)13-14-24(26)28(22-9-4-3-5-10-22)29(35)25-11-6-7-12-27(25)40-21-31/h7,12-14,19,22,37H,3-6,8-11,15-18,20-21H2,1-2H3,(H,32,36)/t31-/m0/s1
InChIKeyJVVCRZDRNPWBNN-HKBQPEDESA-N
XLogP4.14
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.77
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one with MolForge

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Related Compounds

(1S,26R)-30-cyclohexyl-23-methoxy-3,6,9-trimethyl-10,10-dioxo-10λ6-thia-3,6,9,11,18-pentazahexacyclo[16.10.1.113,17.116,19.01,26.020,25]hentriaconta-13(31),14,16,19(30),20(25),21,23-heptaene-2,12-dione
CID 130394704
28-cyclohexyl-22-methoxy-10,13-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,13-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
CID 58244822
28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
CID 68790233
19-cyclohexyl-4'-(morpholin-4-ylmethyl)spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),5,13(18),14,16-hexaene-10,2'-oxolane]-15-carboxylic acid
CID 70876865
(3R)-30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-5(10),6,8,11(30),13,15,17(29)-heptaene-2,18-dione;(18S)-28-cyclohexyl-22-methoxy-10,13,16-trimethyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaene-7,17-dione;(18R)-28-cyclohexyl-22-methoxy-10,13,16-trimethyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaene-7,17-dione
CID 158791131
(1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione
CID 58244882
28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
CID 74434780
(1S,25R)-28-cyclohexyl-22-methoxy-8-methyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione
CID 58244841
28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
CID 74434781
31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione
CID 46179039
27-cyclohexyl-21-methoxy-10,15,18-trimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione
CID 44608287
(17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one
CID 24999232

Frequently Asked Questions

What is the IUPAC name of (17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one?
The IUPAC name of (17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one (CID 70876840) is (17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one.
What is the SMILES notation for (17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one?
The canonical SMILES for (17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one is CN1CCC[C@@]2(O)COC3=C(CCC=C3)c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS(=O)(=O)N(C)CC1.
What is the InChIKey of (17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one?
The InChIKey is JVVCRZDRNPWBNN-HKBQPEDESA-N. The full InChI is InChI=1S/C31H42N4O5S/c1-33-16-8-15-31(37)20-35-26-19-23(30(36)32-41(38,39)34(2)18-17-33)13-14-24(26)28(22-9-4-3-5-10-22)29(35)25-11-6-7-12-27(25)40-21-31/h7,12-14,19,22,37H,3-6,8-11,15-18,20-21H2,1-2H3,(H,32,36)/t31-/m0/s1.
What are the key properties of (17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one?
(17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one has a molecular weight of 582.77 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one is sourced from PubChem (CID 70876840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).