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

C31H38ClNO5 — CID 174031016

IUPAC[(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@@H](N)C5Cc6ccccc6C5)[C@@H]([C@@H]3C=C(CCl)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C31H38ClNO5/c1-16-9-23-29(36,26(16)34)14-18(15-32)10-22-25-28(3,4)30(25,13-17(2)31(22,23)37)38-27(35)24(33)21-11-19-7-5-6-8-20(19)12-21/h5-10,17,21-25,36-37H,11-15,33H2,1-4H3/t17-,22+,23-,24+,25+,29-,30+,31-/m1/s1
InChIKeySMTJOWQJBBXHII-MGSFFAOBSA-N
MW540.10 g/mol
LogP3.50
Rot. Bonds4

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

[(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate (PubChem CID 174031016) has the molecular formula C31H38ClNO5 and a molecular weight of 540.10 g/mol. Its IUPAC name is [(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate.

Molecular Properties

Compound Name[(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate
PubChem CID174031016
Molecular FormulaC31H38ClNO5
Molecular Weight540.10 g/mol
Exact Mass539.24
IUPAC Name[(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@@H](N)C5Cc6ccccc6C5)[C@@H]([C@@H]3C=C(CCl)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C31H38ClNO5/c1-16-9-23-29(36,26(16)34)14-18(15-32)10-22-25-28(3,4)30(25,13-17(2)31(22,23)37)38-27(35)24(33)21-11-19-7-5-6-8-20(19)12-21/h5-10,17,21-25,36-37H,11-15,33H2,1-4H3/t17-,22+,23-,24+,25+,29-,30+,31-/m1/s1
InChIKeySMTJOWQJBBXHII-MGSFFAOBSA-N
XLogP3.50
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.10
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate?
The IUPAC name of [(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate (CID 174031016) is [(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate.
What is the SMILES notation for [(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate?
The canonical SMILES for [(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate is CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@@H](N)C5Cc6ccccc6C5)[C@@H]([C@@H]3C=C(CCl)C[C@]2(O)C1=O)C4(C)C.
What is the InChIKey of [(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate?
The InChIKey is SMTJOWQJBBXHII-MGSFFAOBSA-N. The full InChI is InChI=1S/C31H38ClNO5/c1-16-9-23-29(36,26(16)34)14-18(15-32)10-22-25-28(3,4)30(25,13-17(2)31(22,23)37)38-27(35)24(33)21-11-19-7-5-6-8-20(19)12-21/h5-10,17,21-25,36-37H,11-15,33H2,1-4H3/t17-,22+,23-,24+,25+,29-,30+,31-/m1/s1.
What are the key properties of [(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate?
[(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate has a molecular weight of 540.10 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,10S,11S,13S,15R)-8-(chloromethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate is sourced from PubChem (CID 174031016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).