[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C39H54O6 — CID 3011634

IUPAC[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C39H54O6/c1-22(2)23(3)15-16-24(4)28-18-19-29-27-17-20-31-37(6,7)34(45-36(43)26-13-11-10-12-14-26)30(41)21-38(31,8)32(27)33(42)35(39(28,29)9)44-25(5)40/h10-14,19,22,24,28,30-31,33-35,41-42H,3,15-18,20-21H2,1-2,4-9H3/t24-,28-,30-,31+,33-,34+,35+,38+,39-/m1/s1
InChIKeyDVSLGSMKOKGSDF-TUIWFNOGSA-N
MW618.86 g/mol
LogP7.60
Rot. Bonds8

About [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 3011634) has the molecular formula C39H54O6 and a molecular weight of 618.86 g/mol. Its IUPAC name is [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID3011634
Molecular FormulaC39H54O6
Molecular Weight618.86 g/mol
Exact Mass618.39
IUPAC Name[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C39H54O6/c1-22(2)23(3)15-16-24(4)28-18-19-29-27-17-20-31-37(6,7)34(45-36(43)26-13-11-10-12-14-26)30(41)21-38(31,8)32(27)33(42)35(39(28,29)9)44-25(5)40/h10-14,19,22,24,28,30-31,33-35,41-42H,3,15-18,20-21H2,1-2,4-9H3/t24-,28-,30-,31+,33-,34+,35+,38+,39-/m1/s1
InChIKeyDVSLGSMKOKGSDF-TUIWFNOGSA-N
XLogP7.60
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 139587717
[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate
CID 59964987
[12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate
CID 163063234
4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid
CID 101262587
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid)
CID 44566931
[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 59964962
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 4-(hydroxyamino)-4-oxobutanoate
CID 3011644
[(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 58652890
[(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite
CID 152869415
[3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate
CID 162997502
[2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 14675978
[12-acetyloxy-11-hydroxy-17-[4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-4,4,10,13-tetramethyl-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 16-hydroxyhexadecanoate
CID 78298078

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 3011634) is [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC3)C(C)C.
What is the InChIKey of [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is DVSLGSMKOKGSDF-TUIWFNOGSA-N. The full InChI is InChI=1S/C39H54O6/c1-22(2)23(3)15-16-24(4)28-18-19-29-27-17-20-31-37(6,7)34(45-36(43)26-13-11-10-12-14-26)30(41)21-38(31,8)32(27)33(42)35(39(28,29)9)44-25(5)40/h10-14,19,22,24,28,30-31,33-35,41-42H,3,15-18,20-21H2,1-2,4-9H3/t24-,28-,30-,31+,33-,34+,35+,38+,39-/m1/s1.
What are the key properties of [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 618.86 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 3011634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).