(5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide

C28H33FN4O7 — CID 122179208

IUPAC(5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@H]1N(C)CC[C@@]1(C)CN5
InChIInChI=1S/C28H33FN4O7/c1-27-5-6-33(4)23(27)15-17(29)11-7-10-8-12-19(32(2)3)22(36)16(26(30)39)25(38)28(12,40)24(37)13(10)20(34)14(11)21(35)18(15)31-9-27/h10,12,19,23,31,34-35,38,40H,5-9H2,1-4H3,(H2,30,39)/t10-,12-,19-,23+,27-,28-/m0/s1
InChIKeyMSLJPWAQTXVPHD-JSVORNJZSA-N
MW556.59 g/mol
LogP0.91
Rot. Bonds2

About (5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide

(5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide (PubChem CID 122179208) has the molecular formula C28H33FN4O7 and a molecular weight of 556.59 g/mol. Its IUPAC name is (5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide.

Molecular Properties

Compound Name(5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide
PubChem CID122179208
Molecular FormulaC28H33FN4O7
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name(5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@H]1N(C)CC[C@@]1(C)CN5
InChIInChI=1S/C28H33FN4O7/c1-27-5-6-33(4)23(27)15-17(29)11-7-10-8-12-19(32(2)3)22(36)16(26(30)39)25(38)28(12,40)24(37)13(10)20(34)14(11)21(35)18(15)31-9-27/h10,12,19,23,31,34-35,38,40H,5-9H2,1-4H3,(H2,30,39)/t10-,12-,19-,23+,27-,28-/m0/s1
InChIKeyMSLJPWAQTXVPHD-JSVORNJZSA-N
XLogP0.91
TPSA176.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 50.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide with MolForge

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Related Compounds

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(6aR,10S,10aS,11aR)-3-amino-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
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(2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid
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(6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
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[(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium
CID 59144436
(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
CID 148673481

Frequently Asked Questions

What is the IUPAC name of (5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide?
The IUPAC name of (5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide (CID 122179208) is (5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide.
What is the SMILES notation for (5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide?
The canonical SMILES for (5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@H]1N(C)CC[C@@]1(C)CN5.
What is the InChIKey of (5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide?
The InChIKey is MSLJPWAQTXVPHD-JSVORNJZSA-N. The full InChI is InChI=1S/C28H33FN4O7/c1-27-5-6-33(4)23(27)15-17(29)11-7-10-8-12-19(32(2)3)22(36)16(26(30)39)25(38)28(12,40)24(37)13(10)20(34)14(11)21(35)18(15)31-9-27/h10,12,19,23,31,34-35,38,40H,5-9H2,1-4H3,(H2,30,39)/t10-,12-,19-,23+,27-,28-/m0/s1.
What are the key properties of (5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide?
(5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 0.91, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide is sourced from PubChem (CID 122179208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).