1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone

C26H37NO6 — CID 118406672

IUPAC1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@@H](OC)[C@H](O)[C@@](C)(C(C)=O)[C@H]1[C@@H]3C(=O)N1CCC(O)CC1
InChIInChI=1S/C26H37NO6/c1-14-12-25-13-26(14,32)8-5-18(25)17-11-19(33-4)22(30)24(3,15(2)28)20(17)21(25)23(31)27-9-6-16(29)7-10-27/h11,16,18-22,29-30,32H,1,5-10,12-13H2,2-4H3/t18-,19+,20+,21+,22-,24-,25-,26-/m0/s1
InChIKeyYMWQOWCLIMVHHO-KEBICLPGSA-N
MW459.58 g/mol
LogP1.60
Rot. Bonds3

About 1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone

1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone (PubChem CID 118406672) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone
PubChem CID118406672
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@@H](OC)[C@H](O)[C@@](C)(C(C)=O)[C@H]1[C@@H]3C(=O)N1CCC(O)CC1
InChIInChI=1S/C26H37NO6/c1-14-12-25-13-26(14,32)8-5-18(25)17-11-19(33-4)22(30)24(3,15(2)28)20(17)21(25)23(31)27-9-6-16(29)7-10-27/h11,16,18-22,29-30,32H,1,5-10,12-13H2,2-4H3/t18-,19+,20+,21+,22-,24-,25-,26-/m0/s1
InChIKeyYMWQOWCLIMVHHO-KEBICLPGSA-N
XLogP1.60
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone?
The IUPAC name of 1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone (CID 118406672) is 1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone?
The canonical SMILES for 1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone is C=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=C[C@@H](OC)[C@H](O)[C@@](C)(C(C)=O)[C@H]1[C@@H]3C(=O)N1CCC(O)CC1.
What is the InChIKey of 1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone?
The InChIKey is YMWQOWCLIMVHHO-KEBICLPGSA-N. The full InChI is InChI=1S/C26H37NO6/c1-14-12-25-13-26(14,32)8-5-18(25)17-11-19(33-4)22(30)24(3,15(2)28)20(17)21(25)23(31)27-9-6-16(29)7-10-27/h11,16,18-22,29-30,32H,1,5-10,12-13H2,2-4H3/t18-,19+,20+,21+,22-,24-,25-,26-/m0/s1.
What are the key properties of 1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone?
1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone has a molecular weight of 459.58 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4S,5R,6R,9R,12S)-5,12-dihydroxy-2-(4-hydroxypiperidine-1-carbonyl)-6-methoxy-4-methyl-13-methylidene-4-tetracyclo[10.2.1.01,9.03,8]pentadec-7-enyl]ethanone is sourced from PubChem (CID 118406672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).