(1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide

C26H32N2O3S — CID 71453070

IUPAC(1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide
SMILESCC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3[nH]c4ccc(S(N)(=O)=O)cc4c3C[C@]21C
InChIInChI=1S/C26H32N2O3S/c1-14(2)23-16-7-11-22-25(3,4)24-18(13-26(22,5)19(16)8-10-21(23)29)17-12-15(32(27,30)31)6-9-20(17)28-24/h6,8-10,12,14,22,28-29H,7,11,13H2,1-5H3,(H2,27,30,31)/t22-,26+/m0/s1
InChIKeyIQSFIARWOXMRDL-BKMJKUGQSA-N
MW452.62 g/mol
LogP5.00
Rot. Bonds2

About (1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide

(1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide (PubChem CID 71453070) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is (1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide.

Molecular Properties

Compound Name(1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide
PubChem CID71453070
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name(1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide
SMILESCC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3[nH]c4ccc(S(N)(=O)=O)cc4c3C[C@]21C
InChIInChI=1S/C26H32N2O3S/c1-14(2)23-16-7-11-22-25(3,4)24-18(13-26(22,5)19(16)8-10-21(23)29)17-12-15(32(27,30)31)6-9-20(17)28-24/h6,8-10,12,14,22,28-29H,7,11,13H2,1-5H3,(H2,27,30,31)/t22-,26+/m0/s1
InChIKeyIQSFIARWOXMRDL-BKMJKUGQSA-N
XLogP5.00
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide?
The IUPAC name of (1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide (CID 71453070) is (1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide.
What is the SMILES notation for (1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide?
The canonical SMILES for (1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide is CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3[nH]c4ccc(S(N)(=O)=O)cc4c3C[C@]21C.
What is the InChIKey of (1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide?
The InChIKey is IQSFIARWOXMRDL-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-14(2)23-16-7-11-22-25(3,4)24-18(13-26(22,5)19(16)8-10-21(23)29)17-12-15(32(27,30)31)6-9-20(17)28-24/h6,8-10,12,14,22,28-29H,7,11,13H2,1-5H3,(H2,27,30,31)/t22-,26+/m0/s1.
What are the key properties of (1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide?
(1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide has a molecular weight of 452.62 g/mol, XLogP of 5.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-18-hydroxy-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-6-sulfonamide is sourced from PubChem (CID 71453070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).