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

C35H56O5 — CID 46226701

IUPAC[(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCO[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/C35H56O5/c1-21(2)18-25(39-23(4)36)19-22(3)26-14-15-35(10)31-29(38-11)20-28-27(33(31,8)16-17-34(26,35)9)12-13-30(32(28,6)7)40-24(5)37/h18,20,22,25-27,29-31H,12-17,19H2,1-11H3/t22-,25+,26-,27-,29+,30+,31-,33+,34-,35+/m1/s1
InChIKeyYBUMFMRAYKVDOJ-KLNKQYTMSA-N
MW556.83 g/mol
LogP8.07
Rot. Bonds7

About [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-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)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-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 46226701) has the molecular formula C35H56O5 and a molecular weight of 556.83 g/mol. Its IUPAC name is [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-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)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-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 CID46226701
Molecular FormulaC35H56O5
Molecular Weight556.83 g/mol
Exact Mass556.41
IUPAC Name[(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCO[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/C35H56O5/c1-21(2)18-25(39-23(4)36)19-22(3)26-14-15-35(10)31-29(38-11)20-28-27(33(31,8)16-17-34(26,35)9)12-13-30(32(28,6)7)40-24(5)37/h18,20,22,25-27,29-31H,12-17,19H2,1-11H3/t22-,25+,26-,27-,29+,30+,31-,33+,34-,35+/m1/s1
InChIKeyYBUMFMRAYKVDOJ-KLNKQYTMSA-N
XLogP8.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-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)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-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)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-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 46226701) is [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-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)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-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)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-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 CO[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)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-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 YBUMFMRAYKVDOJ-KLNKQYTMSA-N. The full InChI is InChI=1S/C35H56O5/c1-21(2)18-25(39-23(4)36)19-22(3)26-14-15-35(10)31-29(38-11)20-28-27(33(31,8)16-17-34(26,35)9)12-13-30(32(28,6)7)40-24(5)37/h18,20,22,25-27,29-31H,12-17,19H2,1-11H3/t22-,25+,26-,27-,29+,30+,31-,33+,34-,35+/m1/s1.
What are the key properties of [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-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)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-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 556.83 g/mol, XLogP of 8.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-acetyloxy-6-methylhept-5-en-2-yl]-7-methoxy-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 46226701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).