(1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one

C29H28N2O7 — CID 10940247

IUPAC(1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)C2=C(O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]21
InChIInChI=1S/C29H28N2O7/c1-29(36)16-10-7-11-18(32)20(16)26(35)21-17(29)12-15-19(24(21)33)25(34)22-27(23(15)31(2)3)38-30-28(22)37-13-14-8-5-4-6-9-14/h4-11,15,17,23,32-33,35-36H,12-13H2,1-3H3/t15-,17+,23+,29-/m1/s1
InChIKeyFDPJYTNTFZIHHF-LIJZYMIESA-N
MW516.55 g/mol
LogP4.40
Rot. Bonds4

About (1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one

(1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one (PubChem CID 10940247) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is (1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one.

Molecular Properties

Compound Name(1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one
PubChem CID10940247
Molecular FormulaC29H28N2O7
Molecular Weight516.55 g/mol
Exact Mass516.19
IUPAC Name(1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)C2=C(O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]21
InChIInChI=1S/C29H28N2O7/c1-29(36)16-10-7-11-18(32)20(16)26(35)21-17(29)12-15-19(24(21)33)25(34)22-27(23(15)31(2)3)38-30-28(22)37-13-14-8-5-4-6-9-14/h4-11,15,17,23,32-33,35-36H,12-13H2,1-3H3/t15-,17+,23+,29-/m1/s1
InChIKeyFDPJYTNTFZIHHF-LIJZYMIESA-N
XLogP4.40
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one with MolForge

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Related Compounds

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15,17,19-hexaene-10,12,14-trione
CID 123672737
(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
CID 135214440
(1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde
CID 126598196
(14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione
CID 53260065
(14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaene-23,25-dione
CID 53259909
(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane
CID 157396825
(4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
CID 59512766
(1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide
CID 126598037
butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate
CID 126598032
(4aS,5S,6R,8aS,9S)-6-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one
CID 59512777
(4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione
CID 126602920
(4R,4aR,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 133126389

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one?
The IUPAC name of (1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one (CID 10940247) is (1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one.
What is the SMILES notation for (1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one?
The canonical SMILES for (1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one is CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)C2=C(O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]21.
What is the InChIKey of (1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one?
The InChIKey is FDPJYTNTFZIHHF-LIJZYMIESA-N. The full InChI is InChI=1S/C29H28N2O7/c1-29(36)16-10-7-11-18(32)20(16)26(35)21-17(29)12-15-19(24(21)33)25(34)22-27(23(15)31(2)3)38-30-28(22)37-13-14-8-5-4-6-9-14/h4-11,15,17,23,32-33,35-36H,12-13H2,1-3H3/t15-,17+,23+,29-/m1/s1.
What are the key properties of (1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one?
(1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one has a molecular weight of 516.55 g/mol, XLogP of 4.40, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one is sourced from PubChem (CID 10940247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).