methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C23H32O7 — CID 95790166

IUPACmethyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@H](O)[C@]2(C)c3cc(O)c(C(C)C)cc3[C@@H](O)[C@@H](OC(C)=O)[C@H]21
InChIInChI=1S/C23H32O7/c1-11(2)13-9-14-15(10-16(13)25)23(5)17(26)7-8-22(4,21(28)29-6)20(23)19(18(14)27)30-12(3)24/h9-11,17-20,25-27H,7-8H2,1-6H3/t17-,18+,19+,20-,22+,23-/m0/s1
InChIKeyZFHBPZHOLGMDMW-NKDBSHAFSA-N
MW420.50 g/mol
LogP2.70
Rot. Bonds3

About methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 95790166) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID95790166
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Namemethyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@H](O)[C@]2(C)c3cc(O)c(C(C)C)cc3[C@@H](O)[C@@H](OC(C)=O)[C@H]21
InChIInChI=1S/C23H32O7/c1-11(2)13-9-14-15(10-16(13)25)23(5)17(26)7-8-22(4,21(28)29-6)20(23)19(18(14)27)30-12(3)24/h9-11,17-20,25-27H,7-8H2,1-6H3/t17-,18+,19+,20-,22+,23-/m0/s1
InChIKeyZFHBPZHOLGMDMW-NKDBSHAFSA-N
XLogP2.70
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 95790166) is methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CC[C@H](O)[C@]2(C)c3cc(O)c(C(C)C)cc3[C@@H](O)[C@@H](OC(C)=O)[C@H]21.
What is the InChIKey of methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is ZFHBPZHOLGMDMW-NKDBSHAFSA-N. The full InChI is InChI=1S/C23H32O7/c1-11(2)13-9-14-15(10-16(13)25)23(5)17(26)7-8-22(4,21(28)29-6)20(23)19(18(14)27)30-12(3)24/h9-11,17-20,25-27H,7-8H2,1-6H3/t17-,18+,19+,20-,22+,23-/m0/s1.
What are the key properties of methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 420.50 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 95790166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).