(19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

C29H35N3O3 — CID 170410991

IUPAC(19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1c(C)c(C)c(C)c(C)c1c2C(C)N(C)C
InChIInChI=1S/C29H35N3O3/c1-9-29(35)21-12-22-27-20(13-32(22)28(34)19(21)10-11-23(29)33)25(18(6)31(7)8)24-16(4)14(2)15(3)17(5)26(24)30-27/h12,18,35H,9-11,13H2,1-8H3/t18?,29-/m0/s1
InChIKeyMZNTUAYKPLCVSO-MPRLKSRNSA-N
MW473.62 g/mol
LogP4.39
Rot. Bonds3

About (19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

(19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (PubChem CID 170410991) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
PubChem CID170410991
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name(19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1c(C)c(C)c(C)c(C)c1c2C(C)N(C)C
InChIInChI=1S/C29H35N3O3/c1-9-29(35)21-12-22-27-20(13-32(22)28(34)19(21)10-11-23(29)33)25(18(6)31(7)8)24-16(4)14(2)15(3)17(5)26(24)30-27/h12,18,35H,9-11,13H2,1-8H3/t18?,29-/m0/s1
InChIKeyMZNTUAYKPLCVSO-MPRLKSRNSA-N
XLogP4.39
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

(19S)-7-bromo-10,19-diethyl-19-hydroxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 144894531
(19R)-10,19-diethyl-7,19-dihydroxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 159015212
(10S)-10-ethyl-18-fluoro-10-hydroxy-22-(2-hydroxyethoxy)-19-methyl-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione
CID 170288504
(5R)-14-[(dimethylamino)methyl]-5-ethyl-5,16,22-trimethyl-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 170411576
19-ethyl-19-hydroxy-10-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 170407373
(2R)-N-[(10S,23S)-19-chloro-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxypropanamide
CID 170234798
(19S)-19-ethyl-7,19-dihydroxy-10-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 167658941
(19S)-8-[1-(dimethylamino)ethyl]-5,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 143527554
(5S)-5-ethyl-5-hydroxy-14-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571743
(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6,7-difluoro-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 172508450
(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 174149217
(19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 54005453

Frequently Asked Questions

What is the IUPAC name of (19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (CID 170410991) is (19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1c(C)c(C)c(C)c(C)c1c2C(C)N(C)C.
What is the InChIKey of (19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The InChIKey is MZNTUAYKPLCVSO-MPRLKSRNSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-9-29(35)21-12-22-27-20(13-32(22)28(34)19(21)10-11-23(29)33)25(18(6)31(7)8)24-16(4)14(2)15(3)17(5)26(24)30-27/h12,18,35H,9-11,13H2,1-8H3/t18?,29-/m0/s1.
What are the key properties of (19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
(19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione has a molecular weight of 473.62 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-10-[1-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-5,6,7,8-tetramethyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 170410991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).