[(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate

C32H50O7 — CID 11038884

IUPAC[(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](C)[C@H]2[C@H]1[C@@]1(C)[C@@H](OC(C)=O)C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C[C@@H]2OC(C)=O
InChIInChI=1S/C32H50O7/c1-17-26-21(37-18(2)33)15-24-31(8)14-11-22-29(5,6)12-10-13-30(22,7)23(31)16-25(38-19(3)34)32(24,9)27(26)28(36-17)39-20(4)35/h17,21-28H,10-16H2,1-9H3/t17-,21-,22-,23+,24-,25-,26+,27+,28-,30-,31+,32+/m0/s1
InChIKeyWDIUWWFQJBCYNO-VVKPQIAZSA-N
MW546.75 g/mol
LogP6.07
Rot. Bonds3

About [(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate

[(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate (PubChem CID 11038884) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is [(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
PubChem CID11038884
Molecular FormulaC32H50O7
Molecular Weight546.75 g/mol
Exact Mass546.36
IUPAC Name[(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](C)[C@H]2[C@H]1[C@@]1(C)[C@@H](OC(C)=O)C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C[C@@H]2OC(C)=O
InChIInChI=1S/C32H50O7/c1-17-26-21(37-18(2)33)15-24-31(8)14-11-22-29(5,6)12-10-13-30(22,7)23(31)16-25(38-19(3)34)32(24,9)27(26)28(36-17)39-20(4)35/h17,21-28H,10-16H2,1-9H3/t17-,21-,22-,23+,24-,25-,26+,27+,28-,30-,31+,32+/m0/s1
InChIKeyWDIUWWFQJBCYNO-VVKPQIAZSA-N
XLogP6.07
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate with MolForge

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Related Compounds

(1,3-diacetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-11-yl) acetate
CID 14589183
(8-acetyl-9-acetylperoxy-7-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl) acetate
CID 163114121
[(1S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-acetyloxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 3012497
[(4aS,4bS,6R,6aR,7S,10aS,10bR,12aS)-7-acetyloxy-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 162938635
[(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-13-acetyloxy-5b,8,8,11a,13a-pentamethyl-2-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-4H-phenanthro[1,2-g][1]benzofuran-4-yl] acetate
CID 10838647
methyl (1R,4aS,4bR,6aS,10aS,10bR,12S,12aS)-12-acetyloxy-1-formyl-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carboxylate
CID 162898708
[(1S,5aR,5bS,7aR,11aS,11bR,13S,13aR,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162983284
[(3aS,4S,5bR,8S,11aS,13S,13aS,13bS)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162855297
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
[(5bR,11aS,13R,13aS)-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162939121
(4-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-13-yl) acetate
CID 23425019
(13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl) acetate
CID 163113265

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate?
The IUPAC name of [(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate (CID 11038884) is [(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate.
What is the SMILES notation for [(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate?
The canonical SMILES for [(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate is CC(=O)O[C@@H]1O[C@@H](C)[C@H]2[C@H]1[C@@]1(C)[C@@H](OC(C)=O)C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate?
The InChIKey is WDIUWWFQJBCYNO-VVKPQIAZSA-N. The full InChI is InChI=1S/C32H50O7/c1-17-26-21(37-18(2)33)15-24-31(8)14-11-22-29(5,6)12-10-13-30(22,7)23(31)16-25(38-19(3)34)32(24,9)27(26)28(36-17)39-20(4)35/h17,21-28H,10-16H2,1-9H3/t17-,21-,22-,23+,24-,25-,26+,27+,28-,30-,31+,32+/m0/s1.
What are the key properties of [(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate?
[(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate has a molecular weight of 546.75 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate is sourced from PubChem (CID 11038884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).