N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide

C30H48N2O3 — CID 164889073

IUPACN'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC(=O)[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CC/C(N)=N/O
InChIInChI=1S/C30H48N2O3/c1-18(2)19-10-13-29(7)21(27(19,5)12-11-22(31)32-34)9-8-20-23-24-26(3,4)14-16-30(23,25(33)35-24)17-15-28(20,29)6/h19-21,23-24,34H,1,8-17H2,2-7H3,(H2,31,32)/t19-,20+,21+,23-,24+,27-,28+,29+,30-/m0/s1
InChIKeyCXNNDRZUOXGRAU-WYOQCCBPSA-N
MW484.73 g/mol
LogP6.69
Rot. Bonds4

About N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide

N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide (PubChem CID 164889073) has the molecular formula C30H48N2O3 and a molecular weight of 484.73 g/mol. Its IUPAC name is N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide
PubChem CID164889073
Molecular FormulaC30H48N2O3
Molecular Weight484.73 g/mol
Exact Mass484.37
IUPAC NameN'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC(=O)[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CC/C(N)=N/O
InChIInChI=1S/C30H48N2O3/c1-18(2)19-10-13-29(7)21(27(19,5)12-11-22(31)32-34)9-8-20-23-24-26(3,4)14-16-30(23,25(33)35-24)17-15-28(20,29)6/h19-21,23-24,34H,1,8-17H2,2-7H3,(H2,31,32)/t19-,20+,21+,23-,24+,27-,28+,29+,30-/m0/s1
InChIKeyCXNNDRZUOXGRAU-WYOQCCBPSA-N
XLogP6.69
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide with MolForge

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Related Compounds

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3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
CID 50900055
3-[15-(2-hydroxypropan-2-yl)-4,9,10,13-tetramethyl-3-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
CID 75587324
(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione
CID 91259620
(4R,5R,13S)-10-ethenyl-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 59883755
[(1R,4R,5R,8S,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 51722329
[(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98657101
(3S,4S,5R,8R,9R,10R,13S,14R)-4-(2-carboxyethyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 154790765
3-[6,9a,9b-trimethyl-3-(2-methyl-5-oxooxolan-2-yl)-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 75294082
(1R,4S,5R,12R,13R,16R,17R,18R)-4,5,12,19,19-pentamethyl-9-propan-2-yl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricos-8-en-22-one
CID 163004868
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 154790241
3-[6,9a,9b-trimethyl-3-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 14890454

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide?
The IUPAC name of N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide (CID 164889073) is N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide is C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC(=O)[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CC/C(N)=N/O.
What is the InChIKey of N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide?
The InChIKey is CXNNDRZUOXGRAU-WYOQCCBPSA-N. The full InChI is InChI=1S/C30H48N2O3/c1-18(2)19-10-13-29(7)21(27(19,5)12-11-22(31)32-34)9-8-20-23-24-26(3,4)14-16-30(23,25(33)35-24)17-15-28(20,29)6/h19-21,23-24,34H,1,8-17H2,2-7H3,(H2,31,32)/t19-,20+,21+,23-,24+,27-,28+,29+,30-/m0/s1.
What are the key properties of N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide?
N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide has a molecular weight of 484.73 g/mol, XLogP of 6.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide is sourced from PubChem (CID 164889073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).