methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate

C27H38O10 — CID 71725619

IUPACmethyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate
SMILESCOC(=O)CC1=C(C)[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1=O
InChIInChI=1S/C27H38O10/c1-13-17(11-21(32)34-8)19(31)12-18-22(13)23(36-15(3)29)24(37-16(4)30)27(33)25(5,6)10-9-20(26(18,27)7)35-14(2)28/h18,20,22-24,33H,9-12H2,1-8H3/t18-,20-,22-,23+,24-,26-,27+/m0/s1
InChIKeyYCPYGLZZONLPAF-YTVANOEUSA-N
MW522.59 g/mol
LogP2.44
Rot. Bonds5

About methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate

methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate (PubChem CID 71725619) has the molecular formula C27H38O10 and a molecular weight of 522.59 g/mol. Its IUPAC name is methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate
PubChem CID71725619
Molecular FormulaC27H38O10
Molecular Weight522.59 g/mol
Exact Mass522.25
IUPAC Namemethyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate
SMILESCOC(=O)CC1=C(C)[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1=O
InChIInChI=1S/C27H38O10/c1-13-17(11-21(32)34-8)19(31)12-18-22(13)23(36-15(3)29)24(37-16(4)30)27(33)25(5,6)10-9-20(26(18,27)7)35-14(2)28/h18,20,22-24,33H,9-12H2,1-8H3/t18-,20-,22-,23+,24-,26-,27+/m0/s1
InChIKeyYCPYGLZZONLPAF-YTVANOEUSA-N
XLogP2.44
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate?
The IUPAC name of methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate (CID 71725619) is methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate.
What is the SMILES notation for methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate?
The canonical SMILES for methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate is COC(=O)CC1=C(C)[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1=O.
What is the InChIKey of methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate?
The InChIKey is YCPYGLZZONLPAF-YTVANOEUSA-N. The full InChI is InChI=1S/C27H38O10/c1-13-17(11-21(32)34-8)19(31)12-18-22(13)23(36-15(3)29)24(37-16(4)30)27(33)25(5,6)10-9-20(26(18,27)7)35-14(2)28/h18,20,22-24,33H,9-12H2,1-8H3/t18-,20-,22-,23+,24-,26-,27+/m0/s1.
What are the key properties of methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate?
methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate has a molecular weight of 522.59 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aS,4bS,5S,8aR,9S,10R,10aR)-5,9,10-triacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9,10,10a-octahydrophenanthren-2-yl]acetate is sourced from PubChem (CID 71725619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).