[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane

C44H68Cl6O8P2 — CID 165085624

IUPAC[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane
SMILESC=CC(=C)[C@@H]1C[C@@H](OC(=O)CCl)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@H]1C.C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.ClP(Cl)(Cl)(Cl)Cl.P
InChIInChI=1S/C22H31ClO3.C22H34O5.Cl5P.H3P/c1-6-13(2)16-11-18(26-19(25)12-23)21(5)14(3)7-9-22(15(16)4)10-8-17(24)20(21)22;1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22;1-6(2,3,4)5;/h6,14-16,18,20H,1-2,7-12H2,3-5H3;6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3;;1H3/t14-,15+,16+,18-,20+,21+,22+;13-,14+,16-,18+,19+,20-,21+,22+;;/m11../s1
InChIKeyVVXFNLDTBJWXFU-QEZWBWCGSA-N
MW999.69 g/mol
LogP12.19
Rot. Bonds7

About [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane

[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane (PubChem CID 165085624) has the molecular formula C44H68Cl6O8P2 and a molecular weight of 999.69 g/mol. Its IUPAC name is [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane.

Molecular Properties

Compound Name[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane
PubChem CID165085624
Molecular FormulaC44H68Cl6O8P2
Molecular Weight999.69 g/mol
Exact Mass996.25
IUPAC Name[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane
SMILESC=CC(=C)[C@@H]1C[C@@H](OC(=O)CCl)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@H]1C.C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.ClP(Cl)(Cl)(Cl)Cl.P
InChIInChI=1S/C22H31ClO3.C22H34O5.Cl5P.H3P/c1-6-13(2)16-11-18(26-19(25)12-23)21(5)14(3)7-9-22(15(16)4)10-8-17(24)20(21)22;1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22;1-6(2,3,4)5;/h6,14-16,18,20H,1-2,7-12H2,3-5H3;6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3;;1H3/t14-,15+,16+,18-,20+,21+,22+;13-,14+,16-,18+,19+,20-,21+,22+;;/m11../s1
InChIKeyVVXFNLDTBJWXFU-QEZWBWCGSA-N
XLogP12.19
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.69
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane with MolForge

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Related Compounds

[(1S,5R,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate
CID 155207137
[(1R,2S,3R,4S,6S,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 3246429
[(4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 146260853
[(1S,2R,4S,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59965939
[(1R,2S,3R,4S,6S,7S,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 90661744
[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-4,6,10,13-tetramethyl-7-tricyclo[4.4.3.01,5]tridec-3-enyl] 2-chloroacetate;[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;phosphane;phosphanylphosphane
CID 165073994
(1S,6R,7R,9R,10S)-9-buta-1,3-dien-2-yl-7-(3-chloroprop-1-en-2-yloxy)-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one
CID 155207162
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methoxyacetate
CID 59412273
[(1R,2S,3R,4R,6S,7S,8S,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 124936064
[(1R,2S,3R,4R,6S,7S,8S,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfonyloxyacetate
CID 126963495
ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate
CID 142558023
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate
CID 58076381

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane?
The IUPAC name of [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane (CID 165085624) is [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane.
What is the SMILES notation for [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane?
The canonical SMILES for [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane is C=CC(=C)[C@@H]1C[C@@H](OC(=O)CCl)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@H]1C.C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.ClP(Cl)(Cl)(Cl)Cl.P.
What is the InChIKey of [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane?
The InChIKey is VVXFNLDTBJWXFU-QEZWBWCGSA-N. The full InChI is InChI=1S/C22H31ClO3.C22H34O5.Cl5P.H3P/c1-6-13(2)16-11-18(26-19(25)12-23)21(5)14(3)7-9-22(15(16)4)10-8-17(24)20(21)22;1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22;1-6(2,3,4)5;/h6,14-16,18,20H,1-2,7-12H2,3-5H3;6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3;;1H3/t14-,15+,16+,18-,20+,21+,22+;13-,14+,16-,18+,19+,20-,21+,22+;;/m11../s1.
What are the key properties of [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane?
[(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane has a molecular weight of 999.69 g/mol, XLogP of 12.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R,7R,9R,10S,13R)-9-buta-1,3-dien-2-yl-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate;pentachloro-λ5-phosphane;phosphane is sourced from PubChem (CID 165085624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).