[(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate

C25H34O7 — CID 73346204

IUPAC[(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@@H](OC(C)=O)C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C25H34O7/c1-8-14(27)32-22-21(31-13(4)26)16-17(20(30)19(29)15(12(2)3)18(16)28)25(7)11-9-10-24(5,6)23(22)25/h12,21-23,28H,8-11H2,1-7H3/t21-,22+,23-,25+/m0/s1
InChIKeyHNDRIHXMBVRXJN-ONTNHIFESA-N
MW446.54 g/mol
LogP4.00
Rot. Bonds4

About [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate

[(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate (PubChem CID 73346204) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate.

Molecular Properties

Compound Name[(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate
PubChem CID73346204
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@@H](OC(C)=O)C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C25H34O7/c1-8-14(27)32-22-21(31-13(4)26)16-17(20(30)19(29)15(12(2)3)18(16)28)25(7)11-9-10-24(5,6)23(22)25/h12,21-23,28H,8-11H2,1-7H3/t21-,22+,23-,25+/m0/s1
InChIKeyHNDRIHXMBVRXJN-ONTNHIFESA-N
XLogP4.00
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate?
The IUPAC name of [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate (CID 73346204) is [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate.
What is the SMILES notation for [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate?
The canonical SMILES for [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate is CCC(=O)O[C@@H]1[C@@H](OC(C)=O)C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate?
The InChIKey is HNDRIHXMBVRXJN-ONTNHIFESA-N. The full InChI is InChI=1S/C25H34O7/c1-8-14(27)32-22-21(31-13(4)26)16-17(20(30)19(29)15(12(2)3)18(16)28)25(7)11-9-10-24(5,6)23(22)25/h12,21-23,28H,8-11H2,1-7H3/t21-,22+,23-,25+/m0/s1.
What are the key properties of [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate?
[(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate has a molecular weight of 446.54 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate is sourced from PubChem (CID 73346204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).