(1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one

C50H70O6 — CID 162918034

IUPAC(1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
SMILESC[C@H](CCCc1ccccc1)CCC[C@]12[C@@H](O)CC[C@@](C)([C@H]3CC[C@@]4(CCC5(CCCC5)C4)C3)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C50H70O6/c1-36(13-11-17-37-15-5-4-6-16-37)14-12-25-49-41(51)21-26-46(3,39-20-27-48(32-39)30-29-47(35-48)23-9-10-24-47)44(49)40-33-45(2,22-8-7-18-42(52)56-40)50(49,54)28-19-38-31-43(53)55-34-38/h4-6,15-16,31,36,39-41,44,51,54H,7,9-14,17-21,23-30,32-35H2,1-3H3/t36-,39+,40-,41+,44+,45+,46+,48-,49+,50-/m1/s1
InChIKeyPIHJMPGEPNIALB-OSNYHZPVSA-N
MW767.10 g/mol
LogP10.22
Rot. Bonds12

About (1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one

(1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one (PubChem CID 162918034) has the molecular formula C50H70O6 and a molecular weight of 767.10 g/mol. Its IUPAC name is (1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one.

Molecular Properties

Compound Name(1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
PubChem CID162918034
Molecular FormulaC50H70O6
Molecular Weight767.10 g/mol
Exact Mass766.52
IUPAC Name(1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
SMILESC[C@H](CCCc1ccccc1)CCC[C@]12[C@@H](O)CC[C@@](C)([C@H]3CC[C@@]4(CCC5(CCCC5)C4)C3)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C50H70O6/c1-36(13-11-17-37-15-5-4-6-16-37)14-12-25-49-41(51)21-26-46(3,39-20-27-48(32-39)30-29-47(35-48)23-9-10-24-47)44(49)40-33-45(2,22-8-7-18-42(52)56-40)50(49,54)28-19-38-31-43(53)55-34-38/h4-6,15-16,31,36,39-41,44,51,54H,7,9-14,17-21,23-30,32-35H2,1-3H3/t36-,39+,40-,41+,44+,45+,46+,48-,49+,50-/m1/s1
InChIKeyPIHJMPGEPNIALB-OSNYHZPVSA-N
XLogP10.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.10
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The IUPAC name of (1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one (CID 162918034) is (1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one.
What is the SMILES notation for (1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The canonical SMILES for (1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one is C[C@H](CCCc1ccccc1)CCC[C@]12[C@@H](O)CC[C@@](C)([C@H]3CC[C@@]4(CCC5(CCCC5)C4)C3)[C@@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1.
What is the InChIKey of (1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
The InChIKey is PIHJMPGEPNIALB-OSNYHZPVSA-N. The full InChI is InChI=1S/C50H70O6/c1-36(13-11-17-37-15-5-4-6-16-37)14-12-25-49-41(51)21-26-46(3,39-20-27-48(32-39)30-29-47(35-48)23-9-10-24-47)44(49)40-33-45(2,22-8-7-18-42(52)56-40)50(49,54)28-19-38-31-43(53)55-34-38/h4-6,15-16,31,36,39-41,44,51,54H,7,9-14,17-21,23-30,32-35H2,1-3H3/t36-,39+,40-,41+,44+,45+,46+,48-,49+,50-/m1/s1.
What are the key properties of (1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one?
(1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one has a molecular weight of 767.10 g/mol, XLogP of 10.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one is sourced from PubChem (CID 162918034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).