[15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate

C44H52O10 — CID 5250006

IUPAC[15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate
SMILESCC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)C1(C)CCCC(C)(C)C1C(=O)C21OC2=C(C(C)C)C(=O)C(OC(C)=O)=C3C2=C1C(=O)C1C(C)(C)CCCC31C
InChIInChI=1S/C44H52O10/c1-19(2)23-30(47)29-28(32(49)35(23)52-21(5)45)43(12)18-14-16-41(9,10)38(43)39(51)44(29)26-25-27(42(11)17-13-15-40(7,8)37(42)33(26)50)36(53-22(6)46)31(48)24(20(3)4)34(25)54-44/h19-20,37-38H,13-18H2,1-12H3
InChIKeyWHUDXRJENMODTG-UHFFFAOYSA-N
MW740.89 g/mol
LogP7.11
Rot. Bonds4

About [15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate

[15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate (PubChem CID 5250006) has the molecular formula C44H52O10 and a molecular weight of 740.89 g/mol. Its IUPAC name is [15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate.

Molecular Properties

Compound Name[15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate
PubChem CID5250006
Molecular FormulaC44H52O10
Molecular Weight740.89 g/mol
Exact Mass740.36
IUPAC Name[15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate
SMILESCC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)C1(C)CCCC(C)(C)C1C(=O)C21OC2=C(C(C)C)C(=O)C(OC(C)=O)=C3C2=C1C(=O)C1C(C)(C)CCCC31C
InChIInChI=1S/C44H52O10/c1-19(2)23-30(47)29-28(32(49)35(23)52-21(5)45)43(12)18-14-16-41(9,10)38(43)39(51)44(29)26-25-27(42(11)17-13-15-40(7,8)37(42)33(26)50)36(53-22(6)46)31(48)24(20(3)4)34(25)54-44/h19-20,37-38H,13-18H2,1-12H3
InChIKeyWHUDXRJENMODTG-UHFFFAOYSA-N
XLogP7.11
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.89
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze [15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate with MolForge

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Related Compounds

[(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate
CID 162999299
[(4bS,8aS,9S,10S)-10-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-nitrobenzoate
CID 73350828
(4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 95240147
[(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate
CID 11612006
(10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl) acetate
CID 73085132
[4-[2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-1-oxo-5,6,7,8a-tetrahydro-4H-naphthalen-2-yl] acetate
CID 75075085
4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
CID 162992044
[(4bS,8aS)-4-acetyloxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-yl] acetate
CID 11003905
(4bR,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
CID 97046597
[3-acetyloxy-2-[(4bS,8aS)-1,3,4-trihydroxy-4b,8,8-trimethyl-9,10-dioxo-5,6,7,8a-tetrahydrophenanthren-2-yl]propyl] acetate
CID 163000247
(4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
CID 15786128
[(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
CID 102052780

Frequently Asked Questions

What is the IUPAC name of [15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate?
The IUPAC name of [15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate (CID 5250006) is [15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate.
What is the SMILES notation for [15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate?
The canonical SMILES for [15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate is CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)C1(C)CCCC(C)(C)C1C(=O)C21OC2=C(C(C)C)C(=O)C(OC(C)=O)=C3C2=C1C(=O)C1C(C)(C)CCCC31C.
What is the InChIKey of [15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate?
The InChIKey is WHUDXRJENMODTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52O10/c1-19(2)23-30(47)29-28(32(49)35(23)52-21(5)45)43(12)18-14-16-41(9,10)38(43)39(51)44(29)26-25-27(42(11)17-13-15-40(7,8)37(42)33(26)50)36(53-22(6)46)31(48)24(20(3)4)34(25)54-44/h19-20,37-38H,13-18H2,1-12H3.
What are the key properties of [15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate?
[15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate has a molecular weight of 740.89 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate is sourced from PubChem (CID 5250006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).