(1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one

C21H28O4 — CID 24843161

IUPAC(1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H]2C[C@]34C(O2)O[C@@](C)(O)[C@H]3CC[C@@H]14
InChIInChI=1S/C21H28O4/c1-19-8-7-12(22)9-11(19)3-4-13-14-5-6-16-20(2,23)25-18-21(14,16)10-15(24-18)17(13)19/h9,13-18,23H,3-8,10H2,1-2H3/t13-,14-,15-,16+,17+,18?,19-,20+,21+/m0/s1
InChIKeyPCEZFEZUZMKEGF-KEDSRXHPSA-N
MW344.45 g/mol
LogP3.19
Rot. Bonds

About (1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one

(1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one (PubChem CID 24843161) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one.

Molecular Properties

Compound Name(1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one
PubChem CID24843161
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H]2C[C@]34C(O2)O[C@@](C)(O)[C@H]3CC[C@@H]14
InChIInChI=1S/C21H28O4/c1-19-8-7-12(22)9-11(19)3-4-13-14-5-6-16-20(2,23)25-18-21(14,16)10-15(24-18)17(13)19/h9,13-18,23H,3-8,10H2,1-2H3/t13-,14-,15-,16+,17+,18?,19-,20+,21+/m0/s1
InChIKeyPCEZFEZUZMKEGF-KEDSRXHPSA-N
XLogP3.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-4-[(1R,2S,5S,6S,14R,15S)-18-hydroxy-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-2-yl]-4-oxobutanoic acid
CID 22794435
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466
(8S,9S,10R,11S,13R,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 154194507
(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 11900315
(8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 162876529
(8R,9S,10R,13S,14S,17S)-15,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159228833
(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89088966
(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one?
The IUPAC name of (1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one (CID 24843161) is (1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one.
What is the SMILES notation for (1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one?
The canonical SMILES for (1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H]2C[C@]34C(O2)O[C@@](C)(O)[C@H]3CC[C@@H]14.
What is the InChIKey of (1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one?
The InChIKey is PCEZFEZUZMKEGF-KEDSRXHPSA-N. The full InChI is InChI=1S/C21H28O4/c1-19-8-7-12(22)9-11(19)3-4-13-14-5-6-16-20(2,23)25-18-21(14,16)10-15(24-18)17(13)19/h9,13-18,23H,3-8,10H2,1-2H3/t13-,14-,15-,16+,17+,18?,19-,20+,21+/m0/s1.
What are the key properties of (1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one?
(1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one has a molecular weight of 344.45 g/mol, XLogP of 3.19, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one is sourced from PubChem (CID 24843161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).