3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea

C31H49N3O4 — CID 56656469

IUPAC3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea
SMILESCN(O)C(=O)N[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H49N3O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(36)32-26)21(35)17-19-20-18-28(4,33-25(37)34(8)38)15-13-27(20,3)14-16-30(19,31)6/h17,20,22,24,38H,9-16,18H2,1-8H3,(H,32,36)(H,33,37)/t20-,22-,24+,27+,28-,29-,30+,31+/m0/s1
InChIKeyLHQRJXJBLFFGQE-GJIZTULQSA-N
MW527.75 g/mol
LogP5.62
Rot. Bonds1

About 3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea

3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea (PubChem CID 56656469) has the molecular formula C31H49N3O4 and a molecular weight of 527.75 g/mol. Its IUPAC name is 3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea.

Molecular Properties

Compound Name3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea
PubChem CID56656469
Molecular FormulaC31H49N3O4
Molecular Weight527.75 g/mol
Exact Mass527.37
IUPAC Name3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea
SMILESCN(O)C(=O)N[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H49N3O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(36)32-26)21(35)17-19-20-18-28(4,33-25(37)34(8)38)15-13-27(20,3)14-16-30(19,31)6/h17,20,22,24,38H,9-16,18H2,1-8H3,(H,32,36)(H,33,37)/t20-,22-,24+,27+,28-,29-,30+,31+/m0/s1
InChIKeyLHQRJXJBLFFGQE-GJIZTULQSA-N
XLogP5.62
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea with MolForge

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Related Compounds

[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]urea
CID 52939228
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] carbamate
CID 56653801
cyclopropyl (1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate
CID 56656357
4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[hydroxy(methyl)carbamoyl]amino]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobutanoic acid
CID 56653803
(2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104409
N,10-dihydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 75967996
4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(methylcarbamoylamino)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid
CID 56655166
methyl (2R,4aR,6aR,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 23798188
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 139485006
N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 75969420
(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 118653312
(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione
CID 162534159

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea?
The IUPAC name of 3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea (CID 56656469) is 3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea.
What is the SMILES notation for 3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea?
The canonical SMILES for 3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea is CN(O)C(=O)N[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of 3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea?
The InChIKey is LHQRJXJBLFFGQE-GJIZTULQSA-N. The full InChI is InChI=1S/C31H49N3O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(36)32-26)21(35)17-19-20-18-28(4,33-25(37)34(8)38)15-13-27(20,3)14-16-30(19,31)6/h17,20,22,24,38H,9-16,18H2,1-8H3,(H,32,36)(H,33,37)/t20-,22-,24+,27+,28-,29-,30+,31+/m0/s1.
What are the key properties of 3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea?
3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea has a molecular weight of 527.75 g/mol, XLogP of 5.62, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,5S,8S,10R,14R,15S,21R)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-en-8-yl]-1-hydroxy-1-methylurea is sourced from PubChem (CID 56656469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).