(1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid

C23H29NO4 — CID 162981937

IUPAC(1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@H](O)CC[C@]2(C)C3CC(=O)[C@@H]4C[C@@]3(CC[C@H]12)c1ccccc1N4
InChIInChI=1S/C23H29NO4/c1-21-9-8-19(26)22(2,20(27)28)17(21)7-10-23-12-15(16(25)11-18(21)23)24-14-6-4-3-5-13(14)23/h3-6,15,17-19,24,26H,7-12H2,1-2H3,(H,27,28)/t15-,17-,18?,19+,21-,22-,23-/m0/s1
InChIKeyUESFHRIHCVPQCD-ZTGASFGHSA-N
MW383.49 g/mol
LogP3.36
Rot. Bonds1

About (1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid

(1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid (PubChem CID 162981937) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is (1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid
PubChem CID162981937
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name(1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@H](O)CC[C@]2(C)C3CC(=O)[C@@H]4C[C@@]3(CC[C@H]12)c1ccccc1N4
InChIInChI=1S/C23H29NO4/c1-21-9-8-19(26)22(2,20(27)28)17(21)7-10-23-12-15(16(25)11-18(21)23)24-14-6-4-3-5-13(14)23/h3-6,15,17-19,24,26H,7-12H2,1-2H3,(H,27,28)/t15-,17-,18?,19+,21-,22-,23-/m0/s1
InChIKeyUESFHRIHCVPQCD-ZTGASFGHSA-N
XLogP3.36
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10384801
(3R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
CID 162912809
(3S,4R,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,10,10,12a,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,11,12,13,14,14a-tetradecahydropicene-4-carboxylic acid
CID 101495238
(1R,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
CID 14466872
(3S,4R,6aR,6bS,8aR,9R,12aS,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-9-phenylmethoxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
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(3S,6R,7R,8S,11S,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
CID 162865772
(3S,6S,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
CID 163060689
(3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
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CID 69024746
(3R,4R,4aR,6aR,6bS,8aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
CID 44545003
1a,2-dihydro-1H-cyclopropa[b]indole-6b-carboxylic acid
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(3S,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 90769682

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid?
The IUPAC name of (1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid (CID 162981937) is (1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid.
What is the SMILES notation for (1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid?
The canonical SMILES for (1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid is C[C@@]1(C(=O)O)[C@H](O)CC[C@]2(C)C3CC(=O)[C@@H]4C[C@@]3(CC[C@H]12)c1ccccc1N4.
What is the InChIKey of (1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid?
The InChIKey is UESFHRIHCVPQCD-ZTGASFGHSA-N. The full InChI is InChI=1S/C23H29NO4/c1-21-9-8-19(26)22(2,20(27)28)17(21)7-10-23-12-15(16(25)11-18(21)23)24-14-6-4-3-5-13(14)23/h3-6,15,17-19,24,26H,7-12H2,1-2H3,(H,27,28)/t15-,17-,18?,19+,21-,22-,23-/m0/s1.
What are the key properties of (1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid?
(1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 3.36, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6R,9R,13S)-6-hydroxy-5,9-dimethyl-12-oxo-14-azapentacyclo[11.7.1.01,10.04,9.015,20]henicosa-15,17,19-triene-5-carboxylic acid is sourced from PubChem (CID 162981937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).