[(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C36H56O6 — CID 56656253

IUPAC[(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C2[C@@H](CC[C@H](OC(C)=O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(C)=O)CC[C@@]3(C)[C@H]12
InChIInChI=1S/C36H56O6/c1-21(2)18-26(40-23(4)37)19-22(3)27-14-15-36(11)32-30(41-24(5)38)20-29-28(34(32,9)16-17-35(27,36)10)12-13-31(33(29,7)8)42-25(6)39/h18,20,22,26-28,30-32H,12-17,19H2,1-11H3/t22-,26+,27-,28-,30+,31+,32-,34+,35-,36+/m1/s1
InChIKeyGXSSFBXVARVYOU-JJYLABBESA-N
MW584.84 g/mol
LogP7.99
Rot. Bonds7

About [(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 56656253) has the molecular formula C36H56O6 and a molecular weight of 584.84 g/mol. Its IUPAC name is [(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID56656253
Molecular FormulaC36H56O6
Molecular Weight584.84 g/mol
Exact Mass584.41
IUPAC Name[(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C2[C@@H](CC[C@H](OC(C)=O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(C)=O)CC[C@@]3(C)[C@H]12
InChIInChI=1S/C36H56O6/c1-21(2)18-26(40-23(4)37)19-22(3)27-14-15-36(11)32-30(41-24(5)38)20-29-28(34(32,9)16-17-35(27,36)10)12-13-31(33(29,7)8)42-25(6)39/h18,20,22,26-28,30-32H,12-17,19H2,1-11H3/t22-,26+,27-,28-,30+,31+,32-,34+,35-,36+/m1/s1
InChIKeyGXSSFBXVARVYOU-JJYLABBESA-N
XLogP7.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 56656253) is [(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1C=C2[C@@H](CC[C@H](OC(C)=O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(C)=O)CC[C@@]3(C)[C@H]12.
What is the InChIKey of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is GXSSFBXVARVYOU-JJYLABBESA-N. The full InChI is InChI=1S/C36H56O6/c1-21(2)18-26(40-23(4)37)19-22(3)27-14-15-36(11)32-30(41-24(5)38)20-29-28(34(32,9)16-17-35(27,36)10)12-13-31(33(29,7)8)42-25(6)39/h18,20,22,26-28,30-32H,12-17,19H2,1-11H3/t22-,26+,27-,28-,30+,31+,32-,34+,35-,36+/m1/s1.
What are the key properties of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 584.84 g/mol, XLogP of 7.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 56656253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).