[(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate

C27H57NO9P12 — CID 146033104

IUPAC[(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate
SMILESCNC(C)C(OPP)C(=O)OC1CC2(O)C(C)C3C(C)(O)C(OC)CC(O)[C@@]3(C)C(=O)C(OP(P(P)P)P(PP)P(P)P)C(=C1C)C2(C)C
InChIInChI=1S/C27H57NO9P12/c1-12-15(35-23(31)19(36-44-38)14(3)28-8)11-27(33)13(2)21-25(6,16(29)10-17(34-9)26(21,7)32)22(30)20(18(12)24(27,4)5)37-46(47(40)41)49(45-39)48(42)43/h13-17,19-21,28-29,32-33,44-45H,10-11,38-43H2,1-9H3/t13?,14?,15?,16?,17?,19?,20?,21?,25-,26?,27?,46?,49?/m1/s1
InChIKeyDWOXGLPSOCKBAS-NPDVLXNVSA-N
MW911.44 g/mol
LogP7.64
Rot. Bonds13

About [(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate

[(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate (PubChem CID 146033104) has the molecular formula C27H57NO9P12 and a molecular weight of 911.44 g/mol. Its IUPAC name is [(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate.

Molecular Properties

Compound Name[(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate
PubChem CID146033104
Molecular FormulaC27H57NO9P12
Molecular Weight911.44 g/mol
Exact Mass911.09
IUPAC Name[(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate
SMILESCNC(C)C(OPP)C(=O)OC1CC2(O)C(C)C3C(C)(O)C(OC)CC(O)[C@@]3(C)C(=O)C(OP(P(P)P)P(PP)P(P)P)C(=C1C)C2(C)C
InChIInChI=1S/C27H57NO9P12/c1-12-15(35-23(31)19(36-44-38)14(3)28-8)11-27(33)13(2)21-25(6,16(29)10-17(34-9)26(21,7)32)22(30)20(18(12)24(27,4)5)37-46(47(40)41)49(45-39)48(42)43/h13-17,19-21,28-29,32-33,44-45H,10-11,38-43H2,1-9H3/t13?,14?,15?,16?,17?,19?,20?,21?,25-,26?,27?,46?,49?/m1/s1
InChIKeyDWOXGLPSOCKBAS-NPDVLXNVSA-N
XLogP7.64
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.44
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate with MolForge

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Related Compounds

[(2S,10S)-4-acetyloxy-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate
CID 59955474
actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59941463
[(9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)butanoate
CID 59086491
actinium;[(2S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate
CID 59875702
[(1R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-2,4,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
CID 157308629
[(7R,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] 2-hydroxy-3-methylbutanoate
CID 59111452
[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate
CID 59046361
actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium
CID 158872237
[(1S,4R,5S,7S,8S,10R,13S)-5,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,7-trihydroxy-4,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 42621156
actinium;[(2S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-benzamido-2-hydroxy-3-phenylpropanoate
CID 59875705
(7S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,2-dihydroxy-6,7,8,11,14,14-hexamethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-en-4-one
CID 59965740
CID 59872745
CID 59872745

Frequently Asked Questions

What is the IUPAC name of [(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate?
The IUPAC name of [(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate (CID 146033104) is [(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate.
What is the SMILES notation for [(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate?
The canonical SMILES for [(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate is CNC(C)C(OPP)C(=O)OC1CC2(O)C(C)C3C(C)(O)C(OC)CC(O)[C@@]3(C)C(=O)C(OP(P(P)P)P(PP)P(P)P)C(=C1C)C2(C)C.
What is the InChIKey of [(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate?
The InChIKey is DWOXGLPSOCKBAS-NPDVLXNVSA-N. The full InChI is InChI=1S/C27H57NO9P12/c1-12-15(35-23(31)19(36-44-38)14(3)28-8)11-27(33)13(2)21-25(6,16(29)10-17(34-9)26(21,7)32)22(30)20(18(12)24(27,4)5)37-46(47(40)41)49(45-39)48(42)43/h13-17,19-21,28-29,32-33,44-45H,10-11,38-43H2,1-9H3/t13?,14?,15?,16?,17?,19?,20?,21?,25-,26?,27?,46?,49?/m1/s1.
What are the key properties of [(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate?
[(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate has a molecular weight of 911.44 g/mol, XLogP of 7.64, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,7-trihydroxy-5-methoxy-2,4,8,12,15,15-hexamethyl-9-oxo-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-(diphosphanyloxy)-3-(methylamino)butanoate is sourced from PubChem (CID 146033104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).