[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate

C29H39ClO9 — CID 22813738

IUPAC[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate
SMILESCCCOC(=O)O[C@]1(C(=O)COC(=O)OCC)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C
InChIInChI=1S/C29H39ClO9/c1-6-12-37-25(35)39-29(23(33)16-38-24(34)36-7-2)17(3)13-21-20-9-8-18-14-19(31)10-11-26(18,4)28(20,30)22(32)15-27(21,29)5/h10-11,14,17,20-22,32H,6-9,12-13,15-16H2,1-5H3/t17-,20+,21+,22?,26+,27+,28+,29+/m1/s1
InChIKeyOYMVSQICIAXYRB-DBXJORRDSA-N
MW567.08 g/mol
LogP4.92
Rot. Bonds7

About [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate

[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate (PubChem CID 22813738) has the molecular formula C29H39ClO9 and a molecular weight of 567.08 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate
PubChem CID22813738
Molecular FormulaC29H39ClO9
Molecular Weight567.08 g/mol
Exact Mass566.23
IUPAC Name[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate
SMILESCCCOC(=O)O[C@]1(C(=O)COC(=O)OCC)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C
InChIInChI=1S/C29H39ClO9/c1-6-12-37-25(35)39-29(23(33)16-38-24(34)36-7-2)17(3)13-21-20-9-8-18-14-19(31)10-11-26(18,4)28(20,30)22(32)15-27(21,29)5/h10-11,14,17,20-22,32H,6-9,12-13,15-16H2,1-5H3/t17-,20+,21+,22?,26+,27+,28+,29+/m1/s1
InChIKeyOYMVSQICIAXYRB-DBXJORRDSA-N
XLogP4.92
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.08
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate with MolForge

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Related Compounds

[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propan-2-yloxycarbonyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate
CID 22813740
[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate
CID 22813729
[2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylpropyl carbonate
CID 22813699
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 21700
[2-[(8S,9S,10S,13S,14S,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 129010238
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 87063840
[(8S,9R,10S,13S,14S,17R)-17-(2-butanoyloxyacetyl)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70348881
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 70586017
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;propanoic acid;hydrate
CID 66592976
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
CID 67924439
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 165367270
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate
CID 56638401

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate?
The IUPAC name of [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate (CID 22813738) is [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate.
What is the SMILES notation for [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate?
The canonical SMILES for [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate is CCCOC(=O)O[C@]1(C(=O)COC(=O)OCC)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate?
The InChIKey is OYMVSQICIAXYRB-DBXJORRDSA-N. The full InChI is InChI=1S/C29H39ClO9/c1-6-12-37-25(35)39-29(23(33)16-38-24(34)36-7-2)17(3)13-21-20-9-8-18-14-19(31)10-11-26(18,4)28(20,30)22(32)15-27(21,29)5/h10-11,14,17,20-22,32H,6-9,12-13,15-16H2,1-5H3/t17-,20+,21+,22?,26+,27+,28+,29+/m1/s1.
What are the key properties of [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate?
[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate has a molecular weight of 567.08 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate is sourced from PubChem (CID 22813738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).