[(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate

C32H48O5 — CID 171319528

IUPAC[(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@]6(C)C(=O)OC6[C@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H48O5/c1-18(33)36-23-12-13-29(5)21(27(23,2)3)11-14-32(8)22(29)10-9-19-20-17-30(6)25(37-26(30)35)24(34)28(20,4)15-16-31(19,32)7/h9,20-25,34H,10-17H2,1-8H3/t20-,21-,22+,23-,24-,25?,28+,29-,30+,31+,32+/m0/s1
InChIKeyWNRCJBQOZGWMQX-RDWSZGJGSA-N
MW512.73 g/mol
LogP6.23
Rot. Bonds1

About [(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate

[(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate (PubChem CID 171319528) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is [(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate
PubChem CID171319528
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name[(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@]6(C)C(=O)OC6[C@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H48O5/c1-18(33)36-23-12-13-29(5)21(27(23,2)3)11-14-32(8)22(29)10-9-19-20-17-30(6)25(37-26(30)35)24(34)28(20,4)15-16-31(19,32)7/h9,20-25,34H,10-17H2,1-8H3/t20-,21-,22+,23-,24-,25?,28+,29-,30+,31+,32+/m0/s1
InChIKeyWNRCJBQOZGWMQX-RDWSZGJGSA-N
XLogP6.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate with MolForge

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Related Compounds

(1R,2S,5S,7S,10R,11R,15R,17R,20R,21R,22S)-7,21-dihydroxy-1,2,6,6,10,17,22-heptamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-18-one
CID 129447949
(8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) acetate
CID 75090580
[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 51398128
[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 13019941
[(3S,6aR,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 5318302
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 91266281
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11124097
(10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl) acetate
CID 162943238
[(3S,6aR,6bS,8aS,14aR,14bR)-8a-carbonochloridoyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 163860635
(4aS,6aS,6aR,6bS,8aR,10R,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 125029149
(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
CID 162922492
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 70603389

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate?
The IUPAC name of [(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate (CID 171319528) is [(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate.
What is the SMILES notation for [(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate?
The canonical SMILES for [(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@]6(C)C(=O)OC6[C@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate?
The InChIKey is WNRCJBQOZGWMQX-RDWSZGJGSA-N. The full InChI is InChI=1S/C32H48O5/c1-18(33)36-23-12-13-29(5)21(27(23,2)3)11-14-32(8)22(29)10-9-19-20-17-30(6)25(37-26(30)35)24(34)28(20,4)15-16-31(19,32)7/h9,20-25,34H,10-17H2,1-8H3/t20-,21-,22+,23-,24-,25?,28+,29-,30+,31+,32+/m0/s1.
What are the key properties of [(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate?
[(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate has a molecular weight of 512.73 g/mol, XLogP of 6.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate is sourced from PubChem (CID 171319528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).