[(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate

C27H42O5 — CID 17388611

IUPAC[(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate
SMILESCC(=O)OC1CCC2(C)C3CCC4(C)C(CC5CCCCC54C(C)=O)C3CC(O)[C@@]2(O)C1
InChIInChI=1S/C27H42O5/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23(30)27(31)15-19(32-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-23,30-31H,5-15H2,1-4H3/t18?,19?,20?,21?,22?,23?,24?,25?,26?,27-/m0/s1
InChIKeyJLLVFVFTAIZCDN-KKBCKPMXSA-N
MW446.63 g/mol
LogP4.42
Rot. Bonds2

About [(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate

[(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate (PubChem CID 17388611) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is [(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate
PubChem CID17388611
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name[(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate
SMILESCC(=O)OC1CCC2(C)C3CCC4(C)C(CC5CCCCC54C(C)=O)C3CC(O)[C@@]2(O)C1
InChIInChI=1S/C27H42O5/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23(30)27(31)15-19(32-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-23,30-31H,5-15H2,1-4H3/t18?,19?,20?,21?,22?,23?,24?,25?,26?,27-/m0/s1
InChIKeyJLLVFVFTAIZCDN-KKBCKPMXSA-N
XLogP4.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate with MolForge

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Related Compounds

[(2R,4aR,4bR,6aR,6bR,10aS,11aR,11bR,13R,13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate
CID 129448612
[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150
1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone
CID 99565822
1-[(1S,2R,4R,9R,10S,13S,14R,17R,19S,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosan-9-yl]ethanone
CID 124898474
1-[(1S,2S,4R,9S,10S,13S,14R,17S,19S,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosan-9-yl]ethanone
CID 99569603
1-[(1S,2S,4S,9R,10S,13S,14R,17S,19R,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosan-9-yl]ethanone
CID 99568204
[(2R,4aR,4bR,6aS,6bS,10aS,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] acetate
CID 7091673
[(2S,4aR,4bR,6aS,6bS,10aS,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] acetate
CID 11893702
[(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
CID 134857254
[(3S,5R,6R,10R,13R,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 56962698
[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(2R)-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 102359570

Frequently Asked Questions

What is the IUPAC name of [(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate?
The IUPAC name of [(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate (CID 17388611) is [(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate.
What is the SMILES notation for [(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate?
The canonical SMILES for [(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate is CC(=O)OC1CCC2(C)C3CCC4(C)C(CC5CCCCC54C(C)=O)C3CC(O)[C@@]2(O)C1.
What is the InChIKey of [(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate?
The InChIKey is JLLVFVFTAIZCDN-KKBCKPMXSA-N. The full InChI is InChI=1S/C27H42O5/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23(30)27(31)15-19(32-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-23,30-31H,5-15H2,1-4H3/t18?,19?,20?,21?,22?,23?,24?,25?,26?,27-/m0/s1.
What are the key properties of [(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate?
[(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate has a molecular weight of 446.63 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate is sourced from PubChem (CID 17388611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).