[(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate

C22H26O3 — CID 11439167

IUPAC[(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOc1cc2ccc3c(c2cc1C)CC[C@]1(C)[C@@H](OC(C)=O)CC[C@@H]31
InChIInChI=1S/C22H26O3/c1-13-11-18-15(12-20(13)24-4)5-6-17-16(18)9-10-22(3)19(17)7-8-21(22)25-14(2)23/h5-6,11-12,19,21H,7-10H2,1-4H3/t19-,21-,22-/m0/s1
InChIKeyMAVZSRFJARZLTM-BVSLBCMMSA-N
MW338.45 g/mol
LogP4.92
Rot. Bonds2

About [(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate

[(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 11439167) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is [(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID11439167
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name[(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOc1cc2ccc3c(c2cc1C)CC[C@]1(C)[C@@H](OC(C)=O)CC[C@@H]31
InChIInChI=1S/C22H26O3/c1-13-11-18-15(12-20(13)24-4)5-6-17-16(18)9-10-22(3)19(17)7-8-21(22)25-14(2)23/h5-6,11-12,19,21H,7-10H2,1-4H3/t19-,21-,22-/m0/s1
InChIKeyMAVZSRFJARZLTM-BVSLBCMMSA-N
XLogP4.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 7366945
[(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate
CID 23267703
(13-methyl-3-oxo-2,4,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 20625345
(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 20625354
(3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 3403469
[(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 40654525
[(8R,9S,13S,14S,17S)-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10315484
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11749824
[(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate
CID 10592553
[(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 71619118
4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 3083264

Frequently Asked Questions

What is the IUPAC name of [(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 11439167) is [(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate is COc1cc2ccc3c(c2cc1C)CC[C@]1(C)[C@@H](OC(C)=O)CC[C@@H]31.
What is the InChIKey of [(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is MAVZSRFJARZLTM-BVSLBCMMSA-N. The full InChI is InChI=1S/C22H26O3/c1-13-11-18-15(12-20(13)24-4)5-6-17-16(18)9-10-22(3)19(17)7-8-21(22)25-14(2)23/h5-6,11-12,19,21H,7-10H2,1-4H3/t19-,21-,22-/m0/s1.
What are the key properties of [(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 338.45 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 11439167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).