[(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate

C25H34O7 — CID 163086207

IUPAC[(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@](C)(OC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)c2cc(O)c(C(C)C)cc21
InChIInChI=1S/C25H34O7/c1-13(2)17-10-18-19(11-20(17)29)24(6)9-8-23(31-15(4)27)25(7,32-16(5)28)22(24)12-21(18)30-14(3)26/h10-11,13,21-23,29H,8-9,12H2,1-7H3/t21-,22-,23-,24+,25-/m0/s1
InChIKeyRYHLIIWRCPVHRD-BDUWWWMKSA-N
MW446.54 g/mol
LogP4.44
Rot. Bonds4

About [(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate

[(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate (PubChem CID 163086207) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
PubChem CID163086207
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@](C)(OC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)c2cc(O)c(C(C)C)cc21
InChIInChI=1S/C25H34O7/c1-13(2)17-10-18-19(11-20(17)29)24(6)9-8-23(31-15(4)27)25(7,32-16(5)28)22(24)12-21(18)30-14(3)26/h10-11,13,21-23,29H,8-9,12H2,1-7H3/t21-,22-,23-,24+,25-/m0/s1
InChIKeyRYHLIIWRCPVHRD-BDUWWWMKSA-N
XLogP4.44
TPSA99.13 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 ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate with MolForge

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Related Compounds

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[(5R,7R,8S)-7-acetyloxy-3,4-dihydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate
CID 102429690

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
The IUPAC name of [(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate (CID 163086207) is [(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate.
What is the SMILES notation for [(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
The canonical SMILES for [(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate is CC(=O)O[C@H]1C[C@@H]2[C@](C)(OC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)c2cc(O)c(C(C)C)cc21.
What is the InChIKey of [(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
The InChIKey is RYHLIIWRCPVHRD-BDUWWWMKSA-N. The full InChI is InChI=1S/C25H34O7/c1-13(2)17-10-18-19(11-20(17)29)24(6)9-8-23(31-15(4)27)25(7,32-16(5)28)22(24)12-21(18)30-14(3)26/h10-11,13,21-23,29H,8-9,12H2,1-7H3/t21-,22-,23-,24+,25-/m0/s1.
What are the key properties of [(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate?
[(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate has a molecular weight of 446.54 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aS,9S,10aS)-1,9-diacetyloxy-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate is sourced from PubChem (CID 163086207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).