[(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate

C31H38N2O6 — CID 174031018

IUPAC[(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@H](N)Cc5c[nH]c6ccccc56)[C@@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C31H38N2O6/c1-16-9-24-29(37,26(16)35)13-18(15-34)10-21-25-28(3,4)30(25,12-17(2)31(21,24)38)39-27(36)22(32)11-19-14-33-23-8-6-5-7-20(19)23/h5-10,14,17,21-22,24-25,33-34,37-38H,11-13,15,32H2,1-4H3/t17-,21+,22-,24-,25+,29-,30+,31-/m1/s1
InChIKeyJFESZLVYVSRKMI-KWJKTNPMSA-N
MW534.65 g/mol
LogP2.56
Rot. Bonds5

About [(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate

[(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 174031018) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is [(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID174031018
Molecular FormulaC31H38N2O6
Molecular Weight534.65 g/mol
Exact Mass534.27
IUPAC Name[(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@H](N)Cc5c[nH]c6ccccc56)[C@@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C31H38N2O6/c1-16-9-24-29(37,26(16)35)13-18(15-34)10-21-25-28(3,4)30(25,12-17(2)31(21,24)38)39-27(36)22(32)11-19-14-33-23-8-6-5-7-20(19)23/h5-10,14,17,21-22,24-25,33-34,37-38H,11-13,15,32H2,1-4H3/t17-,21+,22-,24-,25+,29-,30+,31-/m1/s1
InChIKeyJFESZLVYVSRKMI-KWJKTNPMSA-N
XLogP2.56
TPSA145.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate
CID 167588740
[(1R,2S,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate
CID 3034821
[1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
CID 53462988
[(1R,2S,6R,10S,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
CID 155346682
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-10-phenyldecanoate;[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-10-phenyldecanoate;[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-amino-10-phenyldecanoate;[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methyl-10-phenyldecanoate;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenyldecanoic acid;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 167677955
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
tetradecyl acetate;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 174447506
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504
(2R)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 104910757
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2,2,3,3-tetramethylcyclopropyl)propanamide;hydrochloride
CID 119957769
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate (CID 174031018) is [(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate is CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@H](N)Cc5c[nH]c6ccccc56)[C@@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.
What is the InChIKey of [(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is JFESZLVYVSRKMI-KWJKTNPMSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-16-9-24-29(37,26(16)35)13-18(15-34)10-21-25-28(3,4)30(25,12-17(2)31(21,24)38)39-27(36)22(32)11-19-14-33-23-8-6-5-7-20(19)23/h5-10,14,17,21-22,24-25,33-34,37-38H,11-13,15,32H2,1-4H3/t17-,21+,22-,24-,25+,29-,30+,31-/m1/s1.
What are the key properties of [(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate?
[(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 534.65 g/mol, XLogP of 2.56, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,10S,11S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 174031018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).