[(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate

C26H38O7 — CID 10528042

IUPAC[(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
SMILESC=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@H]1[C@](C)(COC(C)=O)CC[C@H](O)[C@]21C
InChIInChI=1S/C26H38O7/c1-8-24(5)11-9-18-22(23(24)33-17(4)29)19(32-16(3)28)13-20-25(6,14-31-15(2)27)12-10-21(30)26(18,20)7/h8,19-21,23,30H,1,9-14H2,2-7H3/t19-,20+,21+,23-,24+,25+,26-/m1/s1
InChIKeySZJIAOUOCZUDGP-BBBNJMSHSA-N
MW462.58 g/mol
LogP3.88
Rot. Bonds5

About [(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate

[(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate (PubChem CID 10528042) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is [(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID10528042
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name[(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
SMILESC=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@H]1[C@](C)(COC(C)=O)CC[C@H](O)[C@]21C
InChIInChI=1S/C26H38O7/c1-8-24(5)11-9-18-22(23(24)33-17(4)29)19(32-16(3)28)13-20-25(6,14-31-15(2)27)12-10-21(30)26(18,20)7/h8,19-21,23,30H,1,9-14H2,2-7H3/t19-,20+,21+,23-,24+,25+,26-/m1/s1
InChIKeySZJIAOUOCZUDGP-BBBNJMSHSA-N
XLogP3.88
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 131751722
CID 131751722
CID 5460449
CID 5460449
CID 12315547
CID 12315547
CID 44157592
CID 44157592
CID 10476244
CID 10476244
CID 10765720
CID 10765720
CID 637453
CID 637453
CID 5321674
CID 5321674
CID 6325381
CID 6325381
CID 10118664
CID 10118664
CID 11123623
CID 11123623
CID 5321779
CID 5321779

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
The IUPAC name of [(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate (CID 10528042) is [(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
The canonical SMILES for [(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate is C=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@H]1[C@](C)(COC(C)=O)CC[C@H](O)[C@]21C.
What is the InChIKey of [(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
The InChIKey is SZJIAOUOCZUDGP-BBBNJMSHSA-N. The full InChI is InChI=1S/C26H38O7/c1-8-24(5)11-9-18-22(23(24)33-17(4)29)19(32-16(3)28)13-20-25(6,14-31-15(2)27)12-10-21(30)26(18,20)7/h8,19-21,23,30H,1,9-14H2,2-7H3/t19-,20+,21+,23-,24+,25+,26-/m1/s1.
What are the key properties of [(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate?
[(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate has a molecular weight of 462.58 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate is sourced from PubChem (CID 10528042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).