(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

C35H45N5O5S — CID 130394704

IUPAC(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
SMILESCOc1ccc2c(c1)[C@H]1CC[C@@]13Cn1c-2c(C2CCCCC2)c2ccc(cc21)C(=O)NS(=O)(=O)N(C)CCN(C)CCN(C)C3=O
InChIInChI=1S/C35H45N5O5S/c1-37-16-18-38(2)34(42)35-15-14-29(35)28-21-25(45-4)11-13-26(28)32-31(23-8-6-5-7-9-23)27-12-10-24(20-30(27)40(32)22-35)33(41)36-46(43,44)39(3)19-17-37/h10-13,20-21,23,29H,5-9,14-19,22H2,1-4H3,(H,36,41)/t29-,35-/m1/s1
InChIKeyVNUNAZKQEMLKKV-BVGRYSDNSA-N
MW647.84 g/mol
LogP4.55
Rot. Bonds2

About (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

(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 (PubChem CID 130394704) has the molecular formula C35H45N5O5S and a molecular weight of 647.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130394704
Molecular FormulaC35H45N5O5S
Molecular Weight647.84 g/mol
Exact Mass647.31
IUPAC Name(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
SMILESCOc1ccc2c(c1)[C@H]1CC[C@@]13Cn1c-2c(C2CCCCC2)c2ccc(cc21)C(=O)NS(=O)(=O)N(C)CCN(C)CCN(C)C3=O
InChIInChI=1S/C35H45N5O5S/c1-37-16-18-38(2)34(42)35-15-14-29(35)28-21-25(45-4)11-13-26(28)32-31(23-8-6-5-7-9-23)27-12-10-24(20-30(27)40(32)22-35)33(41)36-46(43,44)39(3)19-17-37/h10-13,20-21,23,29H,5-9,14-19,22H2,1-4H3,(H,36,41)/t29-,35-/m1/s1
InChIKeyVNUNAZKQEMLKKV-BVGRYSDNSA-N
XLogP4.55
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.84
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
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
27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one
CID 143923223
(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
27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-10,16-bis(trideuteriomethyl)-13-oxa-9λ6-thia-1,8,10,16-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 86269054
dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate
CID 24739416
(8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid
CID 130394965
27,27-dideuterio-28-(4,4-dideuteriocyclohexyl)-10,16-dimethyl-9,9-dioxo-22-(trideuteriomethoxy)-13-oxa-9λ6-thia-1,8,10,16-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 86269262
28-cyclohexyl-7-hydroxy-22-methoxy-10,16-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaen-17-one
CID 90815781

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)[C@H]1CC[C@@]13Cn1c-2c(C2CCCCC2)c2ccc(cc21)C(=O)NS(=O)(=O)N(C)CCN(C)CCN(C)C3=O.
What is the InChIKey of (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?
The InChIKey is VNUNAZKQEMLKKV-BVGRYSDNSA-N. The full InChI is InChI=1S/C35H45N5O5S/c1-37-16-18-38(2)34(42)35-15-14-29(35)28-21-25(45-4)11-13-26(28)32-31(23-8-6-5-7-9-23)27-12-10-24(20-30(27)40(32)22-35)33(41)36-46(43,44)39(3)19-17-37/h10-13,20-21,23,29H,5-9,14-19,22H2,1-4H3,(H,36,41)/t29-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 647.84 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130394704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).